MiMeDB: Showing metabocard for Chaetomugilin Q (MMDBc0014814)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:46:12 UTC

Update Date

2025-10-07 16:06:19 UTC

Metabolite ID

MMDBc0014814

Metabolite Identification

Common Name

Chaetomugilin Q

Description

Chaetomugilin Q is a secondary metabolite belonging to the class of alkaloids. This compound has been characterized through detailed analysis of its nuclear magnetic resonance (NMR) data and optical rotation values, which were compared with previously reported values to confirm its identity. Specifically, Chaetomugilin Q was identified alongside other related compounds such as chaetomugilin D, 11-epichaetomugilin A, and chaetomugilin S (PMID:26938138 ). While the primary focus of research has been on its chemical properties, the biological implications of Chaetomugilin Q and its analogs remain an area of interest, particularly in understanding their potential pharmacological activities. The structural features of Chaetomugilin Q may contribute to its biological effects, warranting further investigation into its mechanisms of action and potential applications in medicine.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107462D          

 36 37  0  0  1  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  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
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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  6  2  0  0  0  0
 11  1  1  6  0  0  0
 11  6  1  0  0  0  0
 12  2  1  6  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  1  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22  5  1  6  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  1  0  0  0
 26 19  2  0  0  0  0
 27 21  2  0  0  0  0
 22 28  1  1  0  0  0
 29 10  1  0  0  0  0
 29 15  1  0  0  0  0
 30  6  1  0  0  0  0
 31  7  1  0  0  0  0
 11 32  1  1  0  0  0
 12 33  1  1  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 18 36  1  6  0  0  0
M  END


  Mrv1652305152107462D          

 36 37  0  0  1  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  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
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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  6  2  0  0  0  0
 11  1  1  6  0  0  0
 11  6  1  0  0  0  0
 12  2  1  6  0  0  0
 13  3  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  2  0  0  0  0
 16  8  1  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18  9  1  1  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22  5  1  6  0  0  0
 22 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 13 24  1  1  0  0  0
 14 25  1  1  0  0  0
 26 19  2  0  0  0  0
 27 21  2  0  0  0  0
 22 28  1  1  0  0  0
 29 10  1  0  0  0  0
 29 15  1  0  0  0  0
 30  6  1  0  0  0  0
 31  7  1  0  0  0  0
 11 32  1  1  0  0  0
 12 33  1  1  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 18 36  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014814

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C)[C@@]([H])(C)O)C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@]([H])(CC(=O)[C@@]([H])(C)[C@]([H])(C)O)C2=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29ClO6/c1-11(13(3)24)6-7-15-8-16-17(10-29-15)18(9-19(26)12(2)14(4)25)22(5,28)21(27)20(16)23/h6-8,10-14,18,24-25,28H,9H2,1-5H3/b7-6+/t11-,12+,13-,14+,18+,22+/m1/s1

> <INCHI_KEY>
VWKWLVNURGSWPO-WGGDPNRLSA-N

> <FORMULA>
C22H29ClO6

> <MOLECULAR_WEIGHT>
424.92

> <EXACT_MASS>
424.1652664

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66874231348993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-7-methyl-7,8-dihydro-6H-isochromen-6-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.5013710553333341

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.073440281396486

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.87138637439573

> <JCHEM_PKA_STRONGEST_BASIC>
-1.368011336485444

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
115.04679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-7-methyl-8H-isochromen-6-one

> <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      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.194   2.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   24  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.184   1.273   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   30  H   UNK     0      -1.334  -5.390   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.001  -2.310   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.335  -6.160   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   22                                                            
CONECT    6    7   11   30                                                  
CONECT    7    6   15   31                                                  
CONECT    8   15   16                                                       
CONECT    9   18   19                                                       
CONECT   10   17   29                                                       
CONECT   11    1    6   13   32                                             
CONECT   12    2   14   19   33                                             
CONECT   13    3   11   24   34                                             
CONECT   14    4   12   25   35                                             
CONECT   15    7    8   29                                                  
CONECT   16    8   17   20                                                  
CONECT   17   10   16   18                                                  
CONECT   18    9   17   22   36                                             
CONECT   19    9   12   26                                                  
CONECT   20   16   21   23                                                  
CONECT   21   20   22   27                                                  
CONECT   22    5   18   21   28                                             
CONECT   23   20                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   19                                                            
CONECT   27   21                                                            
CONECT   28   22                                                            
CONECT   29   10   15                                                       
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   18                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

Synonyms

Not Available

Molecular Formula

C₂₂H₂₉ClO₆

Average Mass

424.92

Monoisotopic Mass

424.1652664

IUPAC Name

(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-7-methyl-7,8-dihydro-6H-isochromen-6-one

Traditional Name

(7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-7-methyl-8H-isochromen-6-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])[C@@]([H])(C)[C@@]([H])(C)O)C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@]([H])(CC(=O)[C@@]([H])(C)[C@]([H])(C)O)C2=CO1

InChI Identifier

InChI=1S/C22H29ClO6/c1-11(13(3)24)6-7-15-8-16-17(10-29-15)18(9-19(26)12(2)14(4)25)22(5,28)21(27)20(16)23/h6-8,10-14,18,24-25,28H,9H2,1-5H3/b7-6+/t11-,12+,13-,14+,18+,22+/m1/s1

InChI Key

VWKWLVNURGSWPO-WGGDPNRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Acyloin
Beta-hydroxy ketone
Pyran
Alpha-haloketone
Alpha-chloroketone
Tertiary alcohol
Secondary alcohol
Oxacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Organic oxide
Organochloride
Organohalogen compound
Hydrocarbon derivative
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	2.28	ALOGPS
logP	1.5	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.87	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	115.05 m³·mol⁻¹	ChemAxon
Polarizability	44.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

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	96.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	41.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	502.0
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	458.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	493.1
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	187.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2522.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	72.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	356.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	435.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	234.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	152.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	160.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	8.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	202.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	87.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	370.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1099.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1012.4

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Chaetomugilin Q_TMS_1	C[C@H](O)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O	standard non polar	2025-10-23	2587.32
Gas Chromatography	Chaetomugilin Q_TMS_2	C[C@H](O)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C	standard non polar	2025-10-23	741.13
Gas Chromatography	Chaetomugilin Q_TMS_3	C[C@H](O[Si](C)(C)C)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O	standard non polar	2025-10-23	1846.09
Gas Chromatography	Chaetomugilin Q_TMS_4	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C)[C@H](C)O	standard non polar	2025-10-23	1573.41
Gas Chromatography	Chaetomugilin Q_TMS_5	C[C@H](O)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C	standard non polar	2025-10-23	1749.5
Gas Chromatography	Chaetomugilin Q_TMS_6	C[C@H](O[Si](C)(C)C)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O	standard non polar	2025-10-23	2462.99
Gas Chromatography	Chaetomugilin Q_TMS_7	C[C@H](O)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C	standard non polar	2025-10-23	1882.22
Gas Chromatography	Chaetomugilin Q_TMS_8	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C)[C@H](C)O	standard non polar	2025-10-23	2251.32
Gas Chromatography	Chaetomugilin Q_TMS_9	C[C@H](O)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C	standard non polar	2025-10-23	3354.49
Gas Chromatography	Chaetomugilin Q_TMS_10	C[C@H](O[Si](C)(C)C)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C	standard non polar	2025-10-23	672.415
Gas Chromatography	Chaetomugilin Q_TMS_11	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H](C)O	standard non polar	2025-10-23	1592.68
Gas Chromatography	Chaetomugilin Q_TMS_12	C[C@H](O)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2454.6
Gas Chromatography	Chaetomugilin Q_TMS_13	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	1910.7
Gas Chromatography	Chaetomugilin Q_TMS_14	C[C@H](O[Si](C)(C)C)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C	standard non polar	2025-10-23	2935.24
Gas Chromatography	Chaetomugilin Q_TMS_15	C[C@H](O[Si](C)(C)C)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C	standard non polar	2025-10-23	2292.73
Gas Chromatography	Chaetomugilin Q_TMS_16	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	573.24
Gas Chromatography	Chaetomugilin Q_TMS_17	C[C@H](O[Si](C)(C)C)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C	standard non polar	2025-10-23	2960.58
Gas Chromatography	Chaetomugilin Q_TMS_18	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H](C)O	standard non polar	2025-10-23	852.854
Gas Chromatography	Chaetomugilin Q_TMS_19	C[C@H](O)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	1715.49
Gas Chromatography	Chaetomugilin Q_TMS_20	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	2056.32
Gas Chromatography	Chaetomugilin Q_TMS_21	C[C@H](O[Si](C)(C)C)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2529.51
Gas Chromatography	Chaetomugilin Q_TMS_22	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	standard non polar	2025-10-23	1693.76
Gas Chromatography	Chaetomugilin Q_TMS_23	C[C@H](O[Si](C)(C)C)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C	standard non polar	2025-10-23	2831.7
Gas Chromatography	Chaetomugilin Q_TMS_1	C[C@H](O)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O	standard polar	2025-10-23	951.389
Gas Chromatography	Chaetomugilin Q_TMS_2	C[C@H](O)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C	standard polar	2025-10-23	2053.53
Gas Chromatography	Chaetomugilin Q_TMS_3	C[C@H](O[Si](C)(C)C)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O	standard polar	2025-10-23	2316.56
Gas Chromatography	Chaetomugilin Q_TMS_4	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C)[C@H](C)O	standard polar	2025-10-23	2083.5
Gas Chromatography	Chaetomugilin Q_TMS_5	C[C@H](O)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C	standard polar	2025-10-23	1596.77
Gas Chromatography	Chaetomugilin Q_TMS_6	C[C@H](O[Si](C)(C)C)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O	standard polar	2025-10-23	1974.58
Gas Chromatography	Chaetomugilin Q_TMS_7	C[C@H](O)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C	standard polar	2025-10-23	2724.76
Gas Chromatography	Chaetomugilin Q_TMS_8	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C)[C@H](C)O	standard polar	2025-10-23	2283.93
Gas Chromatography	Chaetomugilin Q_TMS_9	C[C@H](O)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C	standard polar	2025-10-23	770.351
Gas Chromatography	Chaetomugilin Q_TMS_10	C[C@H](O[Si](C)(C)C)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C	standard polar	2025-10-23	2055.22
Gas Chromatography	Chaetomugilin Q_TMS_11	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H](C)O	standard polar	2025-10-23	887.703
Gas Chromatography	Chaetomugilin Q_TMS_12	C[C@H](O)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1328.34
Gas Chromatography	Chaetomugilin Q_TMS_13	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	standard polar	2025-10-23	3588.96
Gas Chromatography	Chaetomugilin Q_TMS_14	C[C@H](O[Si](C)(C)C)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C	standard polar	2025-10-23	1079.49
Gas Chromatography	Chaetomugilin Q_TMS_15	C[C@H](O[Si](C)(C)C)[C@H](C)C(=O)C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C	standard polar	2025-10-23	1271.68
Gas Chromatography	Chaetomugilin Q_TMS_16	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	standard polar	2025-10-23	3002.36
Gas Chromatography	Chaetomugilin Q_TMS_17	C[C@H](O[Si](C)(C)C)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O)O[Si](C)(C)C	standard polar	2025-10-23	1831.62
Gas Chromatography	Chaetomugilin Q_TMS_18	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H](C)O	standard polar	2025-10-23	2759.51
Gas Chromatography	Chaetomugilin Q_TMS_19	C[C@H](O)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2692.37
Gas Chromatography	Chaetomugilin Q_TMS_20	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	standard polar	2025-10-23	2074.99
Gas Chromatography	Chaetomugilin Q_TMS_21	C[C@H](O[Si](C)(C)C)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	1450.8
Gas Chromatography	Chaetomugilin Q_TMS_22	CC(=C(C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C)[C@H](C)O[Si](C)(C)C	standard polar	2025-10-23	727.473
Gas Chromatography	Chaetomugilin Q_TMS_23	C[C@H](O[Si](C)(C)C)[C@H](C)C(=C[C@H]1C2=COC(/C=C/[C@@H](C)[C@@H](C)O[Si](C)(C)C)=CC2=C(Cl)C(=O)[C@@]1(C)O[Si](C)(C)C)O[Si](C)(C)C	standard polar	2025-10-23	2030.63

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

C00052956

Chemspider ID

26607341

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53358199

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 Chaetomugilin Q (MMDBc0014814)

MOL for #<Metabolite:0x00007fc95ce9f340>

3D MOL for #<Metabolite:0x00007fc95ce9f340>

3D SDF for #<Metabolite:0x00007fc95ce9f340>

3D-SDF for #<Metabolite:0x00007fc95ce9f340>

PDB for #<Metabolite:0x00007fc95ce9f340>

3D PDB for #<Metabolite:0x00007fc95ce9f340>

SMILES for #<Metabolite:0x00007fc95ce9f340>

INCHI for #<Metabolite:0x00007fc95ce9f340>

Structure for #<Metabolite:0x00007fc95ce9f340>

3D Structure for #<Metabolite:0x00007fc95ce9f340>