MiMeDB: Showing metabocard for Sterenin E (MMDBc0001774)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:11:13 UTC

Update Date

2025-10-07 16:04:31 UTC

Metabolite ID

MMDBc0001774

Metabolite Identification

Common Name

Sterenin E

Description

Sterenin E is a mycotic secondary metabolite belonging to the class of polyketides. It has been identified in fungi from the IHR, alongside other metabolites such as (-)-Cochlactone-A, Phelligridin C, and Cyathusal A, indicating its potential significance in fungal biochemistry (PMID:35268740 ). However, there is limited literature available on Sterenin E, suggesting that its biological roles and chemical properties remain largely unexplored. Further research is needed to elucidate its functions and potential applications in pharmacology or biotechnology.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122112D          

 28 29  0  0  0  0            999 V2000
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    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
   -7.1447    0.0000    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
   -6.4302    3.7125    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
   -6.4302    2.0625    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
   -5.7158    2.4750    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
M  END


  Mrv1652305142122112D          

 28 29  0  0  0  0            999 V2000
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    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
   -7.1447    0.0000    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
   -6.4302    3.7125    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
   -6.4302    2.0625    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
   -5.7158    2.4750    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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    3.7125    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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    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
  6  5  1  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  4  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 15  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001774

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(C)C(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O7/c1-10(2)5-6-14-16(8-12(4)18(19(14)24)20(25)26)28-21(27)17-11(3)7-13(22)9-15(17)23/h5,7-9,22-24H,6H2,1-4H3,(H,25,26)

> <INCHI_KEY>
JOVUJYNAMNTBJE-UHFFFAOYSA-N

> <FORMULA>
C21H22O7

> <MOLECULAR_WEIGHT>
386.4

> <EXACT_MASS>
386.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97157384216638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
6.436977949666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.650724616727071

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.807804565283335

> <JCHEM_PKA_STRONGEST_BASIC>
-4.006418585206789

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
105.38499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-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     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003   6.930   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     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.670   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -14.670   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -16.004   6.160   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0     -14.670   8.470   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5    6   10                                                       
CONECT    6    5   14                                                       
CONECT    7   11   13                                                       
CONECT    8   12   16                                                       
CONECT    9   13   15                                                       
CONECT   10    1    2    5                                                  
CONECT   11    3    7   17                                                  
CONECT   12    4    8   18                                                  
CONECT   13    7    9   22                                                  
CONECT   14    6   16   19                                                  
CONECT   15    9   17   23                                                  
CONECT   16    8   14   28                                                  
CONECT   17   11   15   21                                                  
CONECT   18   12   19   20                                                  
CONECT   19   14   18   24                                                  
CONECT   20   18   25   26                                                  
CONECT   21   17   27   28                                                  
CONECT   22   13                                                            
CONECT   23   15                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   20                                                            
CONECT   27   21                                                            
CONECT   28   16   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

Synonyms

Not Available

Molecular Formula

C₂₁H₂₂O₇

Average Mass

386.4

Monoisotopic Mass

386.136553048

IUPAC Name

4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoic acid

Traditional Name

4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-6-methyl-3-(3-methylbut-2-en-1-yl)benzoic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(OC(=O)C2=C(O)C=C(O)C=C2C)C=C(C)C(C(O)=O)=C1O

InChI Identifier

InChI=1S/C21H22O7/c1-10(2)5-6-14-16(8-12(4)18(19(14)24)20(25)26)28-21(27)17-11(3)7-13(22)9-15(17)23/h5,7-9,22-24H,6H2,1-4H3,(H,25,26)

InChI Key

JOVUJYNAMNTBJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Hydroxybenzoic acid
Benzoate ester
Salicylic acid
Salicylic acid or derivatives
Phenol ester
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
M-cresol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.01 g/L	ALOGPS
logP	3.75	ALOGPS
logP	6.44	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	105.38 m³·mol⁻¹	ChemAxon
Polarizability	39.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	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)	2025-10-23	21.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	26.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	600.5
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	741.0
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	787.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	299.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	2606.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	83.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	340.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	454.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	153.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	159.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	175.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	18.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	251.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	151.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	489.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1683.6
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1247.0

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Sterenin E_TMS_1	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O)=C1O	standard non polar	2025-10-23	1464.31
Gas Chromatography	Sterenin E_TMS_2	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(C)C(C(=O)O)=C1O	standard non polar	2025-10-23	2205.83
Gas Chromatography	Sterenin E_TMS_3	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	2833.09
Gas Chromatography	Sterenin E_TMS_4	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(C)C(C(=O)O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2484.32
Gas Chromatography	Sterenin E_TMS_5	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O)=C1O	standard non polar	2025-10-23	1357.61
Gas Chromatography	Sterenin E_TMS_6	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1633.89
Gas Chromatography	Sterenin E_TMS_7	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2256.68
Gas Chromatography	Sterenin E_TMS_8	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1377.73
Gas Chromatography	Sterenin E_TMS_9	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(C)C(C(=O)O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2697.72
Gas Chromatography	Sterenin E_TMS_10	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2360.84
Gas Chromatography	Sterenin E_TMS_11	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O	standard non polar	2025-10-23	1492.67
Gas Chromatography	Sterenin E_TMS_12	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2495.33
Gas Chromatography	Sterenin E_TMS_13	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2243.72
Gas Chromatography	Sterenin E_TMS_14	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	1705.97
Gas Chromatography	Sterenin E_TMS_15	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	standard non polar	2025-10-23	2405.46
Gas Chromatography	Sterenin E_TMS_1	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O)=C1O	standard polar	2025-10-23	2779.85
Gas Chromatography	Sterenin E_TMS_2	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(C)C(C(=O)O)=C1O	standard polar	2025-10-23	1787.17
Gas Chromatography	Sterenin E_TMS_3	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O	standard polar	2025-10-23	3099.92
Gas Chromatography	Sterenin E_TMS_4	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(C)C(C(=O)O)=C1O[Si](C)(C)C	standard polar	2025-10-23	3027.22
Gas Chromatography	Sterenin E_TMS_5	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O)=C1O	standard polar	2025-10-23	2320.14
Gas Chromatography	Sterenin E_TMS_6	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2245.93
Gas Chromatography	Sterenin E_TMS_7	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2524.71
Gas Chromatography	Sterenin E_TMS_8	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2277.83
Gas Chromatography	Sterenin E_TMS_9	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(C)C(C(=O)O)=C1O[Si](C)(C)C	standard polar	2025-10-23	1226.21
Gas Chromatography	Sterenin E_TMS_10	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-23	2331.0
Gas Chromatography	Sterenin E_TMS_11	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O	standard polar	2025-10-23	2142.17
Gas Chromatography	Sterenin E_TMS_12	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O)=C1O[Si](C)(C)C	standard polar	2025-10-23	2946.75
Gas Chromatography	Sterenin E_TMS_13	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-23	2667.32
Gas Chromatography	Sterenin E_TMS_14	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-23	2533.97
Gas Chromatography	Sterenin E_TMS_15	CC(C)=CCC1=C(OC(=O)C2=C(C)C=C(O[Si](C)(C)C)C=C2O[Si](C)(C)C)C=C(C)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	standard polar	2025-10-23	2594.62

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	Basidiomycota	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

78435326

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

77461063

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 Sterenin E (MMDBc0001774)

MOL for #<Metabolite:0x00007f9af0650f58>

3D MOL for #<Metabolite:0x00007f9af0650f58>

3D SDF for #<Metabolite:0x00007f9af0650f58>

3D-SDF for #<Metabolite:0x00007f9af0650f58>

PDB for #<Metabolite:0x00007f9af0650f58>

3D PDB for #<Metabolite:0x00007f9af0650f58>

SMILES for #<Metabolite:0x00007f9af0650f58>

INCHI for #<Metabolite:0x00007f9af0650f58>

Structure for #<Metabolite:0x00007f9af0650f58>

3D Structure for #<Metabolite:0x00007f9af0650f58>