Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45427
Common Name:	Leucopelargonidin
Systematic Name:	(2R,3S,4S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
Synonyms:	cis-3,4-Leucopelargonidin [PubChem Synonyms]
Exact Mass:	290.0790 (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:	C15H14O6
InChIKey:	FSVMLWOLZHGCQX-SOUVJXGZSA-N
ClassyFire superclass:	Phenylpropanoids and polyketides [C0000261]
SMILES:	c1cc(ccc1[C@@H]1[C@H]([C@H](c2c(cc(cc2O1)O)O)O)O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440073
CHEBI ID:	17343
HMDB ID:	HMDB0032322
KEGG ID:	C03648
Chemspider ID:	389080
Plant Metabolite Hub(Pmhub):	MS000018018

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	3
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	246.08 Å3 molecule-1
Toplogical Polar Sufrace Area:	112.45 Å2 molecule-1
Hydrogen Bond Donors:	5
Hydrogen Bond Acceptors:	6
logP:	1.62
Molar Refractivity:	72.73
Fraction sp3 Carbons:	0.20
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