Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38448
Common Name:	5,6-Dihydroxyindole
Systematic Name:	1H-indole-5,6-diol
Synonyms:	[PubChem Synonyms]
Exact Mass:	149.0477 (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:	C8H7NO2
InChIKey:	SGNZYJXNUURYCH-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Hydroxyindoles [C0004162]
ClassyFire direct parent:	Hydroxyindoles [C0004162]
SMILES:	c1c[nH]c2cc(c(cc12)O)O
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	114683
CHEBI ID:	27404
HMDB ID:	HMDB0004058
KEGG ID:	C05578
Chemspider ID:	102690
METLIN ID:	7009
MetaCyc ID:	DIHYDROXYINDOLE
EPA CompTox DB:	DTXCID30107733
Plant Metabolite Hub(Pmhub):	MS000018779

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	118.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	56.25 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	2
logP:	1.42
Molar Refractivity:	41.56
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