MiMeDB: Showing metabocard for Rugulotrosin B (MMDBc0014232)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:19:38 UTC

Update Date

2025-10-07 16:06:14 UTC

Metabolite ID

MMDBc0014232

Metabolite Identification

Common Name

Rugulotrosin B

Description

Rugulotrosin B is a chiral asymmetric dimer belonging to the class of natural products known as secondary metabolites. This compound, isomeric with another metabolite, Rugulotrosin A, showcases unique structural characteristics that contribute to its biological activities. The presence of chirality in Rugulotrosin B suggests potential interactions with biological systems, as chiral molecules often exhibit selective binding to biological targets, influencing pharmacological effects. The study of such metabolites is crucial in understanding their biosynthetic pathways and potential therapeutic applications. The intricate chemistry of Rugulotrosin B, including its dimeric nature, highlights the complexity of natural product chemistry and its implications in drug discovery and development (PMID:15104517 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107192D          

 48 53  0  0  1  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -5.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478   -5.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 19  2  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  2  0  0  0  0
 27 22  1  0  0  0  0
 27 24  2  0  0  0  0
 28 20  2  0  0  0  0
 28 21  1  0  0  0  0
 31 17  1  0  0  0  0
 31 24  1  0  0  0  0
 31 29  1  1  0  0  0
 32 18  1  0  0  0  0
 32 23  1  0  0  0  0
 32 30  1  6  0  0  0
 33 13  2  0  0  0  0
 34 14  2  0  0  0  0
 35 15  1  0  0  0  0
 17 36  1  1  0  0  0
 18 37  1  6  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 29  2  0  0  0  0
 42 30  2  0  0  0  0
 43  3  1  0  0  0  0
 43 29  1  0  0  0  0
 44  4  1  0  0  0  0
 44 30  1  0  0  0  0
 45 16  1  0  0  0  0
 45 31  1  0  0  0  0
 46 28  1  0  0  0  0
 46 32  1  0  0  0  0
 17 47  1  6  0  0  0
 18 48  1  1  0  0  0
M  END


  Mrv1652305152107192D          

 48 53  0  0  1  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -5.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478   -5.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  1  1  0  0  0  0
 11  9  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 14  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  2  0  0  0  0
 22 16  2  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 19  2  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  2  0  0  0  0
 27 22  1  0  0  0  0
 27 24  2  0  0  0  0
 28 20  2  0  0  0  0
 28 21  1  0  0  0  0
 31 17  1  0  0  0  0
 31 24  1  0  0  0  0
 31 29  1  1  0  0  0
 32 18  1  0  0  0  0
 32 23  1  0  0  0  0
 32 30  1  6  0  0  0
 33 13  2  0  0  0  0
 34 14  2  0  0  0  0
 35 15  1  0  0  0  0
 17 36  1  1  0  0  0
 18 37  1  6  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 29  2  0  0  0  0
 42 30  2  0  0  0  0
 43  3  1  0  0  0  0
 43 29  1  0  0  0  0
 44  4  1  0  0  0  0
 44 30  1  0  0  0  0
 45 16  1  0  0  0  0
 45 31  1  0  0  0  0
 46 28  1  0  0  0  0
 46 32  1  0  0  0  0
 17 47  1  6  0  0  0
 18 48  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014232

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)CCC(=O)C2=C(O)C3=C(O[C@@]12C(=O)OC)C=C(C)C(=C3O)C1=C2O[C@]3(C(=O)OC)C(C(=O)CC[C@@]3([H])O)=C(O)C2=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C32H30O14/c1-11-9-15(35)21-26(39)23-13(33)6-8-18(37)32(23,30(42)44-4)46-28(21)20(11)19-12(2)10-16-22(25(19)38)27(40)24-14(34)5-7-17(36)31(24,45-16)29(41)43-3/h9-10,17-18,35-40H,5-8H2,1-4H3/t17-,18-,31+,32+/m1/s1

> <INCHI_KEY>
ZXYUFJPVTZIRBI-OBXOASMOSA-N

> <FORMULA>
C32H30O14

> <MOLECULAR_WEIGHT>
638.578

> <EXACT_MASS>
638.163555646

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
61.91218555414031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10a,10'a-dimethyl (5R,5'R,10aR,10'aR)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,4'-bixanthene]-10a,10'a-dicarboxylate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.4863109306666669

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.60854913517749

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.937462550086528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404779655717415

> <JCHEM_POLAR_SURFACE_AREA>
226.57999999999996

> <JCHEM_REFRACTIVITY>
157.63940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10a,10'a-dimethyl (5R,5'R,10aR,10'aR)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,4'-bixanthene]-10a,10'a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.206  -1.848   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       8.874 -10.472   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.708  -2.947   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      10.729 -10.779   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   43                                                            
CONECT    4   44                                                            
CONECT    5    7   14                                                       
CONECT    6    8   13                                                       
CONECT    7    5   17                                                       
CONECT    8    6   18                                                       
CONECT    9   11   15                                                       
CONECT   10   12   16                                                       
CONECT   11    1    9   20                                                  
CONECT   12    2   10   19                                                  
CONECT   13    6   23   33                                                  
CONECT   14    5   24   34                                                  
CONECT   15    9   21   35                                                  
CONECT   16   10   22   45                                                  
CONECT   17    7   31   36   47                                             
CONECT   18    8   32   37   48                                             
CONECT   19   12   20   25                                                  
CONECT   20   11   19   28                                                  
CONECT   21   15   26   28                                                  
CONECT   22   16   25   27                                                  
CONECT   23   13   26   32                                                  
CONECT   24   14   27   31                                                  
CONECT   25   19   22   38                                                  
CONECT   26   21   23   39                                                  
CONECT   27   22   24   40                                                  
CONECT   28   20   21   46                                                  
CONECT   29   31   41   43                                                  
CONECT   30   32   42   44                                                  
CONECT   31   17   24   29   45                                             
CONECT   32   18   23   30   46                                             
CONECT   33   13                                                            
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   29                                                            
CONECT   42   30                                                            
CONECT   43    3   29                                                       
CONECT   44    4   30                                                       
CONECT   45   16   31                                                       
CONECT   46   28   32                                                       
CONECT   47   17                                                            
CONECT   48   18                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

Synonyms

Value	Source
10a,10'a-Dimethyl (5R,5'r,10ar,10'ar)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10ah,10'ah-[2,4'-bixanthene]-10a,10'a-dicarboxylic acid	Generator

Molecular Formula

C₃₂H₃₀O₁₄

Average Mass

638.578

Monoisotopic Mass

638.163555646

IUPAC Name

10a,10'a-dimethyl (5R,5'R,10aR,10'aR)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,10aH,10'aH-[2,4'-bixanthene]-10a,10'a-dicarboxylate

Traditional Name

10a,10'a-dimethyl (5R,5'R,10aR,10'aR)-1,1',5,5',9,9'-hexahydroxy-3,3'-dimethyl-8,8'-dioxo-5H,5'H,6H,6'H,7H,7'H-[2,4'-bixanthene]-10a,10'a-dicarboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CCC(=O)C2=C(O)C3=C(O[C@@]12C(=O)OC)C=C(C)C(=C3O)C1=C2O[C@]3(C(=O)OC)C(C(=O)CC[C@@]3([H])O)=C(O)C2=C(O)C=C1C

InChI Identifier

InChI=1S/C32H30O14/c1-11-9-15(35)21-26(39)23-13(33)6-8-18(37)32(23,30(42)44-4)46-28(21)20(11)19-12(2)10-16-22(25(19)38)27(40)24-14(34)5-7-17(36)31(24,45-16)29(41)43-3/h9-10,17-18,35-40H,5-8H2,1-4H3/t17-,18-,31+,32+/m1/s1

InChI Key

ZXYUFJPVTZIRBI-OBXOASMOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Hydroxy acid
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Ether
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	1.17	ALOGPS
logP	1.49	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	226.58 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	157.64 m³·mol⁻¹	ChemAxon
Polarizability	61.91 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-23	168.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	53.4
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	531.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	788.5
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	585.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	169.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2729.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	177.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	434.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	304.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	58.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	147.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	155.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	191.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	288.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	89.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	420.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1718.8
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1025.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Rugulotrosin B_TMS_1	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	3040.26
Gas Chromatography	Rugulotrosin B_TMS_2	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1893.91
Gas Chromatography	Rugulotrosin B_TMS_3	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard non polar	2025-10-23	2218.25
Gas Chromatography	Rugulotrosin B_TMS_4	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	-35.7322
Gas Chromatography	Rugulotrosin B_TMS_5	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2899.89
Gas Chromatography	Rugulotrosin B_TMS_6	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2672.27
Gas Chromatography	Rugulotrosin B_TMS_7	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	2378.61
Gas Chromatography	Rugulotrosin B_TMS_8	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1624.23
Gas Chromatography	Rugulotrosin B_TMS_9	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2037.82
Gas Chromatography	Rugulotrosin B_TMS_10	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	1457.53
Gas Chromatography	Rugulotrosin B_TMS_11	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2985.82
Gas Chromatography	Rugulotrosin B_TMS_12	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2037.84
Gas Chromatography	Rugulotrosin B_TMS_13	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard non polar	2025-10-23	670.447
Gas Chromatography	Rugulotrosin B_TMS_14	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2574.11
Gas Chromatography	Rugulotrosin B_TMS_15	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2071.21
Gas Chromatography	Rugulotrosin B_TMS_16	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	4843.24
Gas Chromatography	Rugulotrosin B_TMS_17	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	935.68
Gas Chromatography	Rugulotrosin B_TMS_18	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1667.63
Gas Chromatography	Rugulotrosin B_TMS_19	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard non polar	2025-10-23	3486.47
Gas Chromatography	Rugulotrosin B_TMS_20	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1714.83
Gas Chromatography	Rugulotrosin B_TMS_21	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	750.178
Gas Chromatography	Rugulotrosin B_TMS_22	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1868.43
Gas Chromatography	Rugulotrosin B_TMS_23	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard non polar	2025-10-23	2152.3
Gas Chromatography	Rugulotrosin B_TMS_24	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2628.71
Gas Chromatography	Rugulotrosin B_TMS_25	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O	standard non polar	2025-10-23	2038.8
Gas Chromatography	Rugulotrosin B_TMS_26	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard non polar	2025-10-23	3527.56
Gas Chromatography	Rugulotrosin B_TMS_27	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	929.618
Gas Chromatography	Rugulotrosin B_TMS_28	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2035.24
Gas Chromatography	Rugulotrosin B_TMS_29	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2427.4
Gas Chromatography	Rugulotrosin B_TMS_30	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	2565.41
Gas Chromatography	Rugulotrosin B_TMS_31	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2774.23
Gas Chromatography	Rugulotrosin B_TMS_32	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2229.65
Gas Chromatography	Rugulotrosin B_TMS_33	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1504.77
Gas Chromatography	Rugulotrosin B_TMS_34	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	3085.11
Gas Chromatography	Rugulotrosin B_TMS_35	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1062.9
Gas Chromatography	Rugulotrosin B_TMS_36	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1949.19
Gas Chromatography	Rugulotrosin B_TMS_37	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	1335.26
Gas Chromatography	Rugulotrosin B_TMS_38	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	646.787
Gas Chromatography	Rugulotrosin B_TMS_39	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2232.21
Gas Chromatography	Rugulotrosin B_TMS_40	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard non polar	2025-10-23	2170.5
Gas Chromatography	Rugulotrosin B_TMS_41	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	841.325
Gas Chromatography	Rugulotrosin B_TMS_42	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	1018.35
Gas Chromatography	Rugulotrosin B_TMS_43	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	1938.66
Gas Chromatography	Rugulotrosin B_TMS_44	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	1211.77
Gas Chromatography	Rugulotrosin B_TMS_45	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	3909.3
Gas Chromatography	Rugulotrosin B_TMS_46	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2276.58
Gas Chromatography	Rugulotrosin B_TMS_47	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	197.659
Gas Chromatography	Rugulotrosin B_TMS_48	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	1015.11
Gas Chromatography	Rugulotrosin B_TMS_49	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard non polar	2025-10-23	3534.78
Gas Chromatography	Rugulotrosin B_TMS_50	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2367.25
Gas Chromatography	Rugulotrosin B_TMS_51	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	2663.29
Gas Chromatography	Rugulotrosin B_TMS_52	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard non polar	2025-10-23	1796.69
Gas Chromatography	Rugulotrosin B_TMS_53	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	3548.96
Gas Chromatography	Rugulotrosin B_TMS_54	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	1043.63
Gas Chromatography	Rugulotrosin B_TMS_55	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard non polar	2025-10-23	1073.08
Gas Chromatography	Rugulotrosin B_TMS_56	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O[Si](C)(C)C	standard non polar	2025-10-23	1481.61
Gas Chromatography	Rugulotrosin B_TMS_57	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard non polar	2025-10-23	1422.85
Gas Chromatography	Rugulotrosin B_TMS_58	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2295.01
Gas Chromatography	Rugulotrosin B_TMS_59	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2950.51
Gas Chromatography	Rugulotrosin B_TMS_60	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard non polar	2025-10-23	2606.58
Gas Chromatography	Rugulotrosin B_TMS_61	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1937.66
Gas Chromatography	Rugulotrosin B_TMS_62	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	3612.27
Gas Chromatography	Rugulotrosin B_TMS_63	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2640.47
Gas Chromatography	Rugulotrosin B_TMS_64	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard non polar	2025-10-23	2663.9
Gas Chromatography	Rugulotrosin B_TMS_65	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1897.79
Gas Chromatography	Rugulotrosin B_TMS_66	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	2890.28
Gas Chromatography	Rugulotrosin B_TMS_67	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1934.64
Gas Chromatography	Rugulotrosin B_TMS_68	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	3215.27
Gas Chromatography	Rugulotrosin B_TMS_69	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	3327.72
Gas Chromatography	Rugulotrosin B_TMS_70	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O	standard non polar	2025-10-23	2148.91
Gas Chromatography	Rugulotrosin B_TMS_71	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard non polar	2025-10-23	2787.05
Gas Chromatography	Rugulotrosin B_TMS_72	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1971.94
Gas Chromatography	Rugulotrosin B_TMS_73	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	111.209
Gas Chromatography	Rugulotrosin B_TMS_74	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2563.2
Gas Chromatography	Rugulotrosin B_TMS_75	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1227.29
Gas Chromatography	Rugulotrosin B_TMS_76	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O	standard non polar	2025-10-23	1951.23
Gas Chromatography	Rugulotrosin B_TMS_77	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2029.41
Gas Chromatography	Rugulotrosin B_TMS_78	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O	standard non polar	2025-10-23	3282.01
Gas Chromatography	Rugulotrosin B_TMS_79	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard non polar	2025-10-23	2066.84
Gas Chromatography	Rugulotrosin B_TMS_80	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1199.07
Gas Chromatography	Rugulotrosin B_TMS_81	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	2602.36
Gas Chromatography	Rugulotrosin B_TMS_82	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O	standard non polar	2025-10-23	2615.54
Gas Chromatography	Rugulotrosin B_TMS_83	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1467.53
Gas Chromatography	Rugulotrosin B_TMS_84	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	2309.0
Gas Chromatography	Rugulotrosin B_TMS_85	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1860.86
Gas Chromatography	Rugulotrosin B_TMS_86	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	760.854
Gas Chromatography	Rugulotrosin B_TMS_87	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1004.22
Gas Chromatography	Rugulotrosin B_TMS_88	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	2177.11
Gas Chromatography	Rugulotrosin B_TMS_89	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard non polar	2025-10-23	1336.27
Gas Chromatography	Rugulotrosin B_TMS_90	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	1972.66
Gas Chromatography	Rugulotrosin B_TMS_91	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	2613.4
Gas Chromatography	Rugulotrosin B_TMS_92	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard non polar	2025-10-23	2771.01
Gas Chromatography	Rugulotrosin B_TMS_1	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	1681.52
Gas Chromatography	Rugulotrosin B_TMS_2	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1185.88
Gas Chromatography	Rugulotrosin B_TMS_3	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard polar	2025-10-23	1819.71
Gas Chromatography	Rugulotrosin B_TMS_4	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1836.28
Gas Chromatography	Rugulotrosin B_TMS_5	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2425.2
Gas Chromatography	Rugulotrosin B_TMS_6	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	3056.83
Gas Chromatography	Rugulotrosin B_TMS_7	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	3136.67
Gas Chromatography	Rugulotrosin B_TMS_8	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1115.81
Gas Chromatography	Rugulotrosin B_TMS_9	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	1785.73
Gas Chromatography	Rugulotrosin B_TMS_10	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	2847.04
Gas Chromatography	Rugulotrosin B_TMS_11	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	2089.62
Gas Chromatography	Rugulotrosin B_TMS_12	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	3472.17
Gas Chromatography	Rugulotrosin B_TMS_13	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard polar	2025-10-23	2670.05
Gas Chromatography	Rugulotrosin B_TMS_14	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	1516.83
Gas Chromatography	Rugulotrosin B_TMS_15	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	2047.25
Gas Chromatography	Rugulotrosin B_TMS_16	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	3321.34
Gas Chromatography	Rugulotrosin B_TMS_17	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2142.24
Gas Chromatography	Rugulotrosin B_TMS_18	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1503.87
Gas Chromatography	Rugulotrosin B_TMS_19	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard polar	2025-10-23	727.607
Gas Chromatography	Rugulotrosin B_TMS_20	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2838.54
Gas Chromatography	Rugulotrosin B_TMS_21	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	1766.39
Gas Chromatography	Rugulotrosin B_TMS_22	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2090.63
Gas Chromatography	Rugulotrosin B_TMS_23	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard polar	2025-10-23	2264.14
Gas Chromatography	Rugulotrosin B_TMS_24	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2484.36
Gas Chromatography	Rugulotrosin B_TMS_25	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O	standard polar	2025-10-23	3431.04
Gas Chromatography	Rugulotrosin B_TMS_26	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard polar	2025-10-23	2647.91
Gas Chromatography	Rugulotrosin B_TMS_27	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2643.47
Gas Chromatography	Rugulotrosin B_TMS_28	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1143.25
Gas Chromatography	Rugulotrosin B_TMS_29	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1179.51
Gas Chromatography	Rugulotrosin B_TMS_30	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2009.3
Gas Chromatography	Rugulotrosin B_TMS_31	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1309.4
Gas Chromatography	Rugulotrosin B_TMS_32	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2384.28
Gas Chromatography	Rugulotrosin B_TMS_33	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2851.91
Gas Chromatography	Rugulotrosin B_TMS_34	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2590.8
Gas Chromatography	Rugulotrosin B_TMS_35	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	1861.29
Gas Chromatography	Rugulotrosin B_TMS_36	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	3239.64
Gas Chromatography	Rugulotrosin B_TMS_37	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	2833.82
Gas Chromatography	Rugulotrosin B_TMS_38	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	1535.32
Gas Chromatography	Rugulotrosin B_TMS_39	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	1791.99
Gas Chromatography	Rugulotrosin B_TMS_40	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard polar	2025-10-23	2506.72
Gas Chromatography	Rugulotrosin B_TMS_41	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	3026.43
Gas Chromatography	Rugulotrosin B_TMS_42	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	3143.05
Gas Chromatography	Rugulotrosin B_TMS_43	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	1870.93
Gas Chromatography	Rugulotrosin B_TMS_44	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	2239.66
Gas Chromatography	Rugulotrosin B_TMS_45	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	2562.3
Gas Chromatography	Rugulotrosin B_TMS_46	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	2389.09
Gas Chromatography	Rugulotrosin B_TMS_47	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	2325.51
Gas Chromatography	Rugulotrosin B_TMS_48	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	2986.71
Gas Chromatography	Rugulotrosin B_TMS_49	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard polar	2025-10-23	2762.73
Gas Chromatography	Rugulotrosin B_TMS_50	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	957.848
Gas Chromatography	Rugulotrosin B_TMS_51	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	752.04
Gas Chromatography	Rugulotrosin B_TMS_52	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard polar	2025-10-23	879.632
Gas Chromatography	Rugulotrosin B_TMS_53	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	3035.26
Gas Chromatography	Rugulotrosin B_TMS_54	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(=O)CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	2774.84
Gas Chromatography	Rugulotrosin B_TMS_55	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O[Si](C)(C)C	standard polar	2025-10-23	1541.83
Gas Chromatography	Rugulotrosin B_TMS_56	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O[Si](C)(C)C	standard polar	2025-10-23	2269.4
Gas Chromatography	Rugulotrosin B_TMS_57	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O)C(O[Si](C)(C)C)=CC[C@H]3O[Si](C)(C)C	standard polar	2025-10-23	2057.66
Gas Chromatography	Rugulotrosin B_TMS_58	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2163.01
Gas Chromatography	Rugulotrosin B_TMS_59	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	952.858
Gas Chromatography	Rugulotrosin B_TMS_60	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard polar	2025-10-23	2869.83
Gas Chromatography	Rugulotrosin B_TMS_61	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2103.61
Gas Chromatography	Rugulotrosin B_TMS_62	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2760.75
Gas Chromatography	Rugulotrosin B_TMS_63	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	3383.23
Gas Chromatography	Rugulotrosin B_TMS_64	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard polar	2025-10-23	1753.59
Gas Chromatography	Rugulotrosin B_TMS_65	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2471.6
Gas Chromatography	Rugulotrosin B_TMS_66	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	1881.09
Gas Chromatography	Rugulotrosin B_TMS_67	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	3158.42
Gas Chromatography	Rugulotrosin B_TMS_68	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	1549.9
Gas Chromatography	Rugulotrosin B_TMS_69	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	3581.46
Gas Chromatography	Rugulotrosin B_TMS_70	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O	standard polar	2025-10-23	1573.89
Gas Chromatography	Rugulotrosin B_TMS_71	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O[Si](C)(C)C)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard polar	2025-10-23	2524.73
Gas Chromatography	Rugulotrosin B_TMS_72	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2936.74
Gas Chromatography	Rugulotrosin B_TMS_73	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2096.15
Gas Chromatography	Rugulotrosin B_TMS_74	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2356.14
Gas Chromatography	Rugulotrosin B_TMS_75	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	3220.16
Gas Chromatography	Rugulotrosin B_TMS_76	COC(=O)[C@@]12OC3=C(C(O)=C1C(=O)CC[C@H]2O)C(O[Si](C)(C)C)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O	standard polar	2025-10-23	2315.84
Gas Chromatography	Rugulotrosin B_TMS_77	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2726.38
Gas Chromatography	Rugulotrosin B_TMS_78	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(=O)CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O	standard polar	2025-10-23	1573.88
Gas Chromatography	Rugulotrosin B_TMS_79	COC(=O)[C@@]12OC3=C(C(O[Si](C)(C)C)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(=O)CC[C@H]3O	standard polar	2025-10-23	2135.18
Gas Chromatography	Rugulotrosin B_TMS_80	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2246.88
Gas Chromatography	Rugulotrosin B_TMS_81	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O[Si](C)(C)C)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	1504.34
Gas Chromatography	Rugulotrosin B_TMS_82	COC(=O)[C@@]12OC3=C(C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O)C(O)=CC(C)=C3C1=C(C)C=C2O[C@]3(C(=O)OC)C(=C(O)C2=C1O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]3O	standard polar	2025-10-23	3280.58
Gas Chromatography	Rugulotrosin B_TMS_83	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	720.339
Gas Chromatography	Rugulotrosin B_TMS_84	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2298.53
Gas Chromatography	Rugulotrosin B_TMS_85	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	-127.841
Gas Chromatography	Rugulotrosin B_TMS_86	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	2099.63
Gas Chromatography	Rugulotrosin B_TMS_87	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2174.35
Gas Chromatography	Rugulotrosin B_TMS_88	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O[Si](C)(C)C)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	879.924
Gas Chromatography	Rugulotrosin B_TMS_89	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(=O)CC[C@H]2O	standard polar	2025-10-23	994.927
Gas Chromatography	Rugulotrosin B_TMS_90	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(=O)CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	2383.0
Gas Chromatography	Rugulotrosin B_TMS_91	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O)C5=C4O[C@]4(C(=O)OC)C(=C5O[Si](C)(C)C)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	1340.84
Gas Chromatography	Rugulotrosin B_TMS_92	COC(=O)[C@@]12OC3=CC(C)=C(C4=C(C)C=C(O[Si](C)(C)C)C5=C4O[C@]4(C(=O)OC)C(=C5O)C(O[Si](C)(C)C)=CC[C@H]4O)C(O)=C3C(O)=C1C(O[Si](C)(C)C)=CC[C@H]2O	standard polar	2025-10-23	3097.12

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586973

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Rugulotrosin B (MMDBc0014232)

MOL for #<Metabolite:0x00007f9af12d2268>

3D MOL for #<Metabolite:0x00007f9af12d2268>

3D SDF for #<Metabolite:0x00007f9af12d2268>

3D-SDF for #<Metabolite:0x00007f9af12d2268>

PDB for #<Metabolite:0x00007f9af12d2268>

3D PDB for #<Metabolite:0x00007f9af12d2268>

SMILES for #<Metabolite:0x00007f9af12d2268>

INCHI for #<Metabolite:0x00007f9af12d2268>

Structure for #<Metabolite:0x00007f9af12d2268>

3D Structure for #<Metabolite:0x00007f9af12d2268>