Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38018
Common Name:	3-Indolebutyric acid
Systematic Name:	4-(1H-indol-3-yl)butanoic acid
RefMet Name:	3-Indolebutyric acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	203.0946 (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:	C12H13NO2
InChIKey:	JTEDVYBZBROSJT-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles [C0002497]
ClassyFire direct parent:	3-alkylindoles [C0004196]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1ccc2c(c1)c(CCCC(=O)O)c[nH]2
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8617
CHEBI ID:	33070
HMDB ID:	HMDB0002096
KEGG ID:	C11284
Chemspider ID:	8298
METLIN ID:	6485
NP-MRD ID(NMR):	NP0000481
Plant Metabolite Hub(Pmhub):	MS000000382

Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	185.02 Å3 molecule-1
Toplogical Polar Sufrace Area:	53.09 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	2
logP:	2.42
Molar Refractivity:	58.80
Fraction sp3 Carbons:	0.25
sp3 Carbons:	3

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