Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22737
Common Name:	(-)-Phaseollidin
Systematic Name:	(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
RefMet Name:	Phaseollidin
Synonyms:	[PubChem Synonyms]
Exact Mass:	324.1362 (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:	C20H20O4
InChIKey:	OFWYIUYVHYPQNX-JXFKEZNVSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Pterocarpans [PK1207]
SMILES:	CC(=CCc1c(ccc2[C@@H]3COc4cc(ccc4[C@@H]3Oc12)O)O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	119268
LIPID MAPS ID:	LMPK12070011
CHEBI ID:	17556
HMDB ID:	HMDB0033669
KEGG ID:	C05230
MetaCyc ID:	CPD-4885
Plant Metabolite Hub(Pmhub):	MS000018614
PhytoHub ID:	PHUB001709

Calculated physicochemical properties (?):

Heavy Atoms:	24
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	300.00 Å3 molecule-1
Toplogical Polar Sufrace Area:	63.06 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	4.50
Molar Refractivity:	91.44
Fraction sp3 Carbons:	0.30
sp3 Carbons:	6

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