Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206758
Common Name:	3-Hydroxycarbamazepine
Systematic Name:	2-hydroxybenzo[b][1]benzazepine-11-carboxamide
Synonyms:	[PubChem Synonyms]
Exact Mass:	252.0899 (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:	C15H12N2O2
InChIKey:	QQCFBZCATDIWTH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzazepines
ClassyFire subclass:	Dibenzazepines
ClassyFire direct parent:	Dibenzazepines
SMILES:	c1ccc2c(c1)C=Cc1ccc(cc1N2C(=O)N)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	135290
CHEBI ID:	80597
HMDB ID:	HMDB0060653
KEGG ID:	C16602
Chemspider ID:	119184

Calculated physicochemical properties:

No data available

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