Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37684
Common Name:	5,6-Dihydroxyindole-2-carboxylic acid
Systematic Name:	5,6-dihydroxy-1H-indole-2-carboxylic acid
RefMet Name:	5,6-Dihydroxyindole-2-carboxylic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	193.0375 (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:	C9H7NO4
InChIKey:	YFTGOBNOJKXZJC-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 and derivatives [C0002013]
SMILES:	c1c2cc(c(cc2[nH]c1C(=O)O)O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	119405
CHEBI ID:	2003
HMDB ID:	HMDB0001253
KEGG ID:	C04185
Chemspider ID:	106648
METLIN ID:	6110
MetaCyc ID:	56-DIHYDROXYINDOLE-2-CARBOXYLATE
Plant Metabolite Hub(Pmhub):	MS000018235

Calculated physicochemical properties (?):

Heavy Atoms:	14
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	150.70 Å3 molecule-1
Toplogical Polar Sufrace Area:	93.55 Å2 molecule-1
Hydrogen Bond Donors:	4
Hydrogen Bond Acceptors:	4
logP:	1.12
Molar Refractivity:	48.52
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

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