Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	23003
Common Name:	2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan
Systematic Name:	2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan
RefMet Name:	2-Hydroxy-1,3-dimethoxy-8,9-methylenedioxycoumestan
Synonyms:	[PubChem Synonyms]
Exact Mass:	356.0532 (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:	C18H12O8
InChIKey:	POCRQIUFZUZJBZ-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides [PK]
LIPID MAPS mainclass:	Flavonoids [PK12]
LIPID MAPS subclass:	Coumestan flavonoids [PK1209]
SMILES:	COc1cc2c(c3c(c4cc5c(cc4o3)OCO5)c(=O)o2)c(c1O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	44257536
LIPID MAPS ID:	LMPK12090048
CHEBI ID:	166607
Plant Metabolite Hub(Pmhub):	MS000151238

Calculated physicochemical properties (?):

Heavy Atoms:	26
Rings:	5
Aromatic Rings:	3
Rotatable Bonds:	2
van der Waals Molecular volume:	274.66 Å3 molecule-1
Toplogical Polar Sufrace Area:	102.80 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	8
logP:	3.92
Molar Refractivity:	88.99
Fraction sp3 Carbons:	0.17
sp3 Carbons:	3

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