Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22875
Common Name:	Anhydroglycinol
Systematic Name:	3,9-Dihydroxypterocarpene
RefMet Name:	Anhydroglycinol
Synonyms:	[PubChem Synonyms]
Exact Mass:	254.0579 (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:	C15H10O4
InChIKey:	WYIDBNAGSMCMET-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Pterocarpans [PK1207]
SMILES:	c1cc2c3COc4cc(ccc4c3oc2cc1O)O
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442667
LIPID MAPS ID:	LMPK12070149
CHEBI ID:	2727
HMDB ID:	HMDB0301850
KEGG ID:	C10200
MetaCyc ID:	CPD-11782
EPA CompTox DB:	DTXCID70282992
Plant Metabolite Hub(Pmhub):	MS000021450

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	4
Aromatic Rings:	3
Rotatable Bonds:	0
van der Waals Molecular volume:	202.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	64.90 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	3.40
Molar Refractivity:	69.31
Fraction sp3 Carbons:	0.07
sp3 Carbons:	1

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