Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	22849
Common Name:	(-)-Glyceollin I
Systematic Name:	(2S,10S)-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol
RefMet Name:	Glyceollin I
Synonyms:	[PubChem Synonyms]
Exact Mass:	338.1154 (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:	C20H18O5
InChIKey:	YIFYYPKWOQSCRI-AZUAARDMSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Pterocarpans [PK1207]
SMILES:	CC1(C)C=Cc2c(ccc3c2OC[C@]2(c4ccc(cc4O[C@@H]32)O)O)O1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	162807
LIPID MAPS ID:	LMPK12070123
CHEBI ID:	16470
HMDB ID:	HMDB0033901
KEGG ID:	C01701
MetaCyc ID:	CPD-4405
Plant Metabolite Hub(Pmhub):	MS000017319

Calculated physicochemical properties (?):

Heavy Atoms:	25
Rings:	5
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	296.43 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.36 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	5
logP:	3.86
Molar Refractivity:	92.05
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