Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50205
Common Name:	(6aR,11aR)-3,9-dihydroxypterocarpan
Systematic Name:	(6aR,11aR)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,9-diol
RefMet Name:	(6aR,11aR)-3,9-Dihydroxypterocarpan
Synonyms:	(6aR,11aR)-3,9-dihydroxypterocarpan; (6aR-cis)-6a,11a-Dihydro-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol [PubChem Synonyms]
Exact Mass:	256.0736 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C15H12O4
InChIKey:	ODMIEGVTNZNSLD-WFASDCNBSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Flavonoids
LIPID MAPS subclass:	Other flavonoids
Massbank MS spectra:	View MS spectra
SMILES:	c1cc2[C@@H]3COc4cc(ccc4[C@@H]3Oc2cc1O)O
Studies:	Available studies (via RefMet name)

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PubChem CID:	162933
CHEBI ID:	15648
MetaCyc ID:	CPD-4402

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y