Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	87110
Common Name:	Indole-5-carboxylic acid
Systematic Name:	1H-indole-5-carboxylic acid
RefMet Name:	Indole-5-carboxylic acid
Synonyms:	5-Carboxyindole [PubChem Synonyms]
Exact Mass:	161.0477 (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:	C9H7NO2
InChIKey:	IENZCGNHSIMFJE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolecarboxylic acids and derivatives [C0002013]
ClassyFire direct parent:	Indolecarboxylic acids [C0002406]
SMILES:	c1cc2c(cc[nH]2)cc1C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	74280
CHEBI ID:	131778
HMDB ID:	HMDB0253469
Chemspider ID:	13955039
EPA CompTox DB:	DTXCID5090709
Plant Metabolite Hub(Pmhub):	MS000016410

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