Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55455
Common Name:	3-(6-hydroxyindol-3-yl)lactic acid
Systematic Name:	2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid
Synonyms:	3-(6-hydroxyindol-3-yl)lactic acid; 6-hydroxyindole-3-lactic acid; 6-hydroxyindolelactic acid [PubChem Synonyms]
Exact Mass:	221.0688 (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:	C11H11NO4
InChIKey:	QVXYTCLWWRPFPW-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indolyl carboxylic acids and derivatives [C0001290]
ClassyFire direct parent:	Indolyl carboxylic acids and derivatives [C0001290]
SMILES:	c1cc2c(CC(C(=O)O)O)c[nH]c2cc1O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	440750
CHEBI ID:	36665
Plant Metabolite Hub(Pmhub):	MS000018816

Calculated physicochemical properties (?):

Heavy Atoms:	16
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	3
van der Waals Molecular volume:	185.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	93.55 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	4
logP:	0.99
Molar Refractivity:	57.75
Fraction sp3 Carbons:	0.18
sp3 Carbons:	2

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