MiMeDB: Showing metabocard for Engeletin (MMDBc0033629)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:56:35 UTC

Update Date

2022-08-31 22:37:12 UTC

Metabolite ID

MMDBc0033629

Metabolite Identification

Common Name

Engeletin

Description

Engeletin (dihydrokaempferol 3-rhamnoside) is the 3-rhamnoside of the dihydroflavonol dihydrokaempferol, a type of polyphenol. Polyphenol are secondary plant metabolites and components of grapes, wines and beers. They contribute to the sensory characteristics of wine. Yeast can influence the polyphenolic wine composition by adsorbing them throught its cell wall during wine making. [Caridi 2004]

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223222D          

 31 34  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   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
    2.8579   -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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -2.1434   -2.8875    0.0000 O   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 24 31  1  6  0  0  0
M  END


  Mrv0541 02241223222D          

 31 34  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   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
    2.8579   -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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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
   -2.1434   -2.8875    0.0000 O   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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 24 31  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033629

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1

> <INCHI_KEY>
VQUPQWGKORWZII-WDPYGAQVSA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.3934

> <EXACT_MASS>
434.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.85215799410282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.3960239106666659

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.441876459906222

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.804241945445436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182875000423

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
103.4976

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
engeletin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   12    2   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29                                                            
CONECT   31   24                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

Synonyms

Not Available

Molecular Formula

C₂₁H₂₂O₁₀

Average Mass

434.3934

Monoisotopic Mass

434.121296924

IUPAC Name

(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

engeletin

CAS Registry Number

572-31-6

SMILES

C[C@@H]1O[C@@H](O[C@@H]2[C@H](OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20-,21-/m0/s1

InChI Key

VQUPQWGKORWZII-WDPYGAQVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanonol
Flavanone
Flavan
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl ketone
Aryl alkyl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
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	2.97 g/L	ALOGPS
logP	0.77	ALOGPS
logP	1.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.5 m³·mol⁻¹	ChemAxon
Polarizability	41.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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_1_6) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0290500000-0ff3434ef44fd1a8cff8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0079-0690000000-5fb5b442be7e1662074b	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kmr-2930000000-360063b01a0c136a78f9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001r-2361900000-e24fed4612ab53c1a571	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2690100000-98a56da47b642d3e977e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002u-4940000000-308501baae6ddef4b6cc	2016-09-12	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	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 (eluted)	2025-10-24	18.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-24	41.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	468.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	657.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	528.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	227.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	2285.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	121.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	640.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	265.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	113.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	153.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	96.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	317.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	615.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	99.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	365.3
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1995.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	839.9

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Engeletin_TMS_1	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard non polar	2025-10-24	1436.09
Gas Chromatography	Engeletin_TMS_2	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard non polar	2025-10-24	2258.09
Gas Chromatography	Engeletin_TMS_3	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard non polar	2025-10-24	743.549
Gas Chromatography	Engeletin_TMS_4	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard non polar	2025-10-24	1437.52
Gas Chromatography	Engeletin_TMS_5	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2119.28
Gas Chromatography	Engeletin_TMS_6	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1770.31
Gas Chromatography	Engeletin_TMS_7	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard non polar	2025-10-24	2505.5
Gas Chromatography	Engeletin_TMS_8	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard non polar	2025-10-24	1065.79
Gas Chromatography	Engeletin_TMS_9	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard non polar	2025-10-24	2256.3
Gas Chromatography	Engeletin_TMS_10	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1256.28
Gas Chromatography	Engeletin_TMS_11	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1980.6
Gas Chromatography	Engeletin_TMS_12	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard non polar	2025-10-24	1430.49
Gas Chromatography	Engeletin_TMS_13	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard non polar	2025-10-24	1649.3
Gas Chromatography	Engeletin_TMS_14	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1349.96
Gas Chromatography	Engeletin_TMS_15	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2006.01
Gas Chromatography	Engeletin_TMS_16	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard non polar	2025-10-24	3462.39
Gas Chromatography	Engeletin_TMS_17	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1982.27
Gas Chromatography	Engeletin_TMS_18	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1237.43
Gas Chromatography	Engeletin_TMS_19	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	640.334
Gas Chromatography	Engeletin_TMS_20	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2664.39
Gas Chromatography	Engeletin_TMS_21	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1889.58
Gas Chromatography	Engeletin_TMS_22	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard non polar	2025-10-24	2355.85
Gas Chromatography	Engeletin_TMS_23	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard non polar	2025-10-24	765.6
Gas Chromatography	Engeletin_TMS_24	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2191.49
Gas Chromatography	Engeletin_TMS_25	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2183.73
Gas Chromatography	Engeletin_TMS_26	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard non polar	2025-10-24	1685.56
Gas Chromatography	Engeletin_TMS_27	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2677.9
Gas Chromatography	Engeletin_TMS_28	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	3312.65
Gas Chromatography	Engeletin_TMS_29	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2300.72
Gas Chromatography	Engeletin_TMS_30	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1672.54
Gas Chromatography	Engeletin_TMS_31	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1579.57
Gas Chromatography	Engeletin_TMS_32	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard non polar	2025-10-24	1784.35
Gas Chromatography	Engeletin_TMS_33	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1299.66
Gas Chromatography	Engeletin_TMS_34	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2433.8
Gas Chromatography	Engeletin_TMS_35	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2733.86
Gas Chromatography	Engeletin_TMS_36	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2293.11
Gas Chromatography	Engeletin_TMS_37	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2270.97
Gas Chromatography	Engeletin_TMS_38	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2191.4
Gas Chromatography	Engeletin_TMS_39	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2065.62
Gas Chromatography	Engeletin_TMS_40	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2874.55
Gas Chromatography	Engeletin_TMS_41	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2171.96
Gas Chromatography	Engeletin_TMS_42	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard non polar	2025-10-24	1787.47
Gas Chromatography	Engeletin_TMS_43	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1224.92
Gas Chromatography	Engeletin_TMS_44	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2498.17
Gas Chromatography	Engeletin_TMS_45	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	2540.16
Gas Chromatography	Engeletin_TMS_46	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	898.967
Gas Chromatography	Engeletin_TMS_47	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	637.415
Gas Chromatography	Engeletin_TMS_48	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1577.09
Gas Chromatography	Engeletin_TMS_49	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2074.38
Gas Chromatography	Engeletin_TMS_50	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	614.562
Gas Chromatography	Engeletin_TMS_51	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2097.3
Gas Chromatography	Engeletin_TMS_52	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1966.73
Gas Chromatography	Engeletin_TMS_53	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	236.57
Gas Chromatography	Engeletin_TMS_54	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	3152.23
Gas Chromatography	Engeletin_TMS_55	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2535.74
Gas Chromatography	Engeletin_TMS_56	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2168.15
Gas Chromatography	Engeletin_TMS_57	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard non polar	2025-10-24	1579.67
Gas Chromatography	Engeletin_TMS_58	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	3399.83
Gas Chromatography	Engeletin_TMS_59	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1377.69
Gas Chromatography	Engeletin_TMS_60	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1667.16
Gas Chromatography	Engeletin_TMS_61	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2446.11
Gas Chromatography	Engeletin_TMS_62	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	1753.83
Gas Chromatography	Engeletin_TMS_63	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard non polar	2025-10-24	2561.66
Gas Chromatography	Engeletin_TMS_1	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard polar	2025-10-24	2838.25
Gas Chromatography	Engeletin_TMS_2	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard polar	2025-10-24	2523.36
Gas Chromatography	Engeletin_TMS_3	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard polar	2025-10-24	2395.47
Gas Chromatography	Engeletin_TMS_4	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard polar	2025-10-24	3046.8
Gas Chromatography	Engeletin_TMS_5	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	1309.56
Gas Chromatography	Engeletin_TMS_6	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1389.81
Gas Chromatography	Engeletin_TMS_7	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard polar	2025-10-24	1828.08
Gas Chromatography	Engeletin_TMS_8	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard polar	2025-10-24	1411.03
Gas Chromatography	Engeletin_TMS_9	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard polar	2025-10-24	2447.38
Gas Chromatography	Engeletin_TMS_10	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	1509.27
Gas Chromatography	Engeletin_TMS_11	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2604.15
Gas Chromatography	Engeletin_TMS_12	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard polar	2025-10-24	1775.76
Gas Chromatography	Engeletin_TMS_13	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard polar	2025-10-24	2009.49
Gas Chromatography	Engeletin_TMS_14	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	1767.91
Gas Chromatography	Engeletin_TMS_15	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1106.97
Gas Chromatography	Engeletin_TMS_16	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard polar	2025-10-24	2143.94
Gas Chromatography	Engeletin_TMS_17	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	1167.23
Gas Chromatography	Engeletin_TMS_18	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1235.85
Gas Chromatography	Engeletin_TMS_19	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	1701.58
Gas Chromatography	Engeletin_TMS_20	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2871.51
Gas Chromatography	Engeletin_TMS_21	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1690.81
Gas Chromatography	Engeletin_TMS_22	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O	standard polar	2025-10-24	1477.86
Gas Chromatography	Engeletin_TMS_23	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard polar	2025-10-24	1827.64
Gas Chromatography	Engeletin_TMS_24	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	1643.94
Gas Chromatography	Engeletin_TMS_25	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2262.72
Gas Chromatography	Engeletin_TMS_26	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard polar	2025-10-24	1761.63
Gas Chromatography	Engeletin_TMS_27	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2765.88
Gas Chromatography	Engeletin_TMS_28	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2151.58
Gas Chromatography	Engeletin_TMS_29	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2416.64
Gas Chromatography	Engeletin_TMS_30	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1395.6
Gas Chromatography	Engeletin_TMS_31	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1611.21
Gas Chromatography	Engeletin_TMS_32	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard polar	2025-10-24	3034.0
Gas Chromatography	Engeletin_TMS_33	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	653.529
Gas Chromatography	Engeletin_TMS_34	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	4221.28
Gas Chromatography	Engeletin_TMS_35	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2612.12
Gas Chromatography	Engeletin_TMS_36	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	701.996
Gas Chromatography	Engeletin_TMS_37	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1888.59
Gas Chromatography	Engeletin_TMS_38	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	1639.69
Gas Chromatography	Engeletin_TMS_39	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2479.77
Gas Chromatography	Engeletin_TMS_40	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1930.11
Gas Chromatography	Engeletin_TMS_41	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2441.67
Gas Chromatography	Engeletin_TMS_42	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O	standard polar	2025-10-24	2012.96
Gas Chromatography	Engeletin_TMS_43	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2294.51
Gas Chromatography	Engeletin_TMS_44	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2096.8
Gas Chromatography	Engeletin_TMS_45	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2031.8
Gas Chromatography	Engeletin_TMS_46	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1818.97
Gas Chromatography	Engeletin_TMS_47	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2548.81
Gas Chromatography	Engeletin_TMS_48	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2202.15
Gas Chromatography	Engeletin_TMS_49	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	3746.68
Gas Chromatography	Engeletin_TMS_50	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1485.42
Gas Chromatography	Engeletin_TMS_51	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1464.5
Gas Chromatography	Engeletin_TMS_52	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	2421.28
Gas Chromatography	Engeletin_TMS_53	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2803.37
Gas Chromatography	Engeletin_TMS_54	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2405.67
Gas Chromatography	Engeletin_TMS_55	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2040.45
Gas Chromatography	Engeletin_TMS_56	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2206.66
Gas Chromatography	Engeletin_TMS_57	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O	standard polar	2025-10-24	1701.15
Gas Chromatography	Engeletin_TMS_58	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	2680.03
Gas Chromatography	Engeletin_TMS_59	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	3086.68
Gas Chromatography	Engeletin_TMS_60	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	231.525
Gas Chromatography	Engeletin_TMS_61	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1807.98
Gas Chromatography	Engeletin_TMS_62	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	1779.48
Gas Chromatography	Engeletin_TMS_63	C[C@@H]1O[C@@H](O[C@H]2C(=O)C3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC=C(O[Si](C)(C)C)C=C2)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]1O[Si](C)(C)C	standard polar	2025-10-24	3236.51

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; Human saliva	Unknown

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Engeletin

METLIN ID

Not Available

PubChem Compound

6453452

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for Engeletin (MMDBc0033629)

MOL for #<Metabolite:0x000056431d518c98>

3D MOL for #<Metabolite:0x000056431d518c98>

3D SDF for #<Metabolite:0x000056431d518c98>

3D-SDF for #<Metabolite:0x000056431d518c98>

PDB for #<Metabolite:0x000056431d518c98>

3D PDB for #<Metabolite:0x000056431d518c98>

SMILES for #<Metabolite:0x000056431d518c98>

INCHI for #<Metabolite:0x000056431d518c98>

Structure for #<Metabolite:0x000056431d518c98>

3D Structure for #<Metabolite:0x000056431d518c98>