Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38465
Common Name:	Indoxyl
Systematic Name:	1H-indol-3-ol
RefMet Name:	Indoxyl
Synonyms:	[PubChem Synonyms]
Exact Mass:	133.0528 (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:	C8H7NO
InChIKey:	PCKPVGOLPKLUHR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Indoles and derivatives
ClassyFire subclass:	Hydroxyindoles
ClassyFire direct parent:	Hydroxyindoles
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)c(c[nH]2)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	50591
CHEBI ID:	17840
HMDB ID:	HMDB0004094
KEGG ID:	C05658
Chemspider ID:	45861
METLIN ID:	7014
MetaCyc ID:	INDOXYL
NP-MRD ID(NMR):	NP0000891
Plant Metabolite Hub(Pmhub):	MS000018817

Calculated physicochemical properties (?):

Heavy Atoms:	10
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	0
van der Waals Molecular volume:	109.67 Å3 molecule-1
Toplogical Polar Sufrace Area:	36.02 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	1
logP:	1.72
Molar Refractivity:	39.90
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.