Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51918
Common Name:	2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoic acid
Systematic Name:	(2E,4Z)-2-hydroxy-6-(2-hydroxyphenoxy)-6-oxohexa-2,4-dienoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	250.0477 (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:	C12H10O6
InChIKey:	CULGWEQEASHZHP-NINQLNBYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenol esters [C0002319]
ClassyFire subclass:	Phenol esters [C0002319]
ClassyFire direct parent:	Aromatic homomonocyclic compounds
SMILES:	c1ccc(c(c1)O)OC(=O)/C=CC=C(/C(=O)O)O
Studies:	Available studies(via PubChem CID)

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External database links:

PubChem CID:	54675786
CHEBI ID:	28990

Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	5
van der Waals Molecular volume:	227.16 Å3 molecule-1
Toplogical Polar Sufrace Area:	104.06 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	1.38
Molar Refractivity:	61.23
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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