Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78524
Common Name:	Indole-3-lactic acid
Systematic Name:	2-hydroxy-3-(1H-indol-3-yl)propanoic acid
RefMet Name:	Indole-3-lactic acid
Synonyms:	Indole lactate; Indole-3-lactate [PubChem Synonyms]
Exact Mass:	205.0739 (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:	C11H11NO3
InChIKey:	XGILAAMKEQUXLS-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolyl carboxylic acids and derivatives [C0001290]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(CC(C(=O)O)O)c[nH]2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	92904
CHEBI ID:	24813
HMDB ID:	HMDB0000671
KEGG ID:	C02043
Chemspider ID:	83867
Natural Products Atlas ID:	NP002009
EPA CompTox DB:	DTXCID90811480
Plant Metabolite Hub(Pmhub):	MS000000385

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