(S)-Equol

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Systematic / IUPAC Name: (3S)-3-(4-Hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol

ID: Reference5832

Other Names: (-)-(S)-Equol;
(-)-Equol;
(S)-(-)-4',7-Isoflavandiol;
4',7-Isoflavandiol;
Equol ; more

Formula: C15H14O3

Class: Endogenous Metabolites

Spectral Data

(S)-Equol mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 94
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/26/2016 11:30:51 AM
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Identificators

InChI InChI=1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1
InChI Key ADFCQWZHKCXPAJ-GFCCVEGCSA-N
Canonical SMILES C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O
CAS 531953
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Other Names (-)-(S)-Equol;
(-)-Equol;
(S)-(-)-4',7-Isoflavandiol;
4',7-Isoflavandiol;
Equol;
(S)-3-(4-Hydroxyphenyl)chroman-7-ol;
(S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol;
(3S)-3-(4-Hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol;
(3S)-3-(4-Hydroxyphenyl)chroman-7-ol;
3,4-Dihydro-3-(4-hydroxyphenyl)-(S)-2H-1-benzopyran-7-ol;
4',7-Dihydroxyisoflavan;
7-Hydroxy-3-(4'-hydroxyphenyl)chroman

In Other Databases

ChEBI CHEBI:34741
HMDb HMDB02209
ChemSpider 82594
Wikipedia Equol
ChEMBL CHEMBL198877
PubChem 91469
KEGG C14131
ChemIDPlus 000531953