Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	70023
Common Name:	2-Carboxy-2-hydroxy-8-carboxychromene
Systematic Name:	2-hydroxychromene-2,8-dicarboxylic acid
RefMet Name:	2-Carboxy-2-hydroxy-8-carboxychromene
Synonyms:	AC1LCVN2; C14094; 2-hydroxychromene-2,8-dicarboxylic acid [PubChem Synonyms]
Exact Mass:	236.0321 (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:	C11H8O6
InChIKey:	QTUUVCOZQOTVCR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzopyrans [C0000123]
ClassyFire subclass:	1-benzopyrans [C0003410]
ClassyFire direct parent:	1-benzopyrans [C0003410]
SMILES:	c1cc2C=CC(C(=O)O)(O)Oc2c(c1)C(=O)O
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	656874
KEGG ID:	C14094

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