Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38464
Common Name:	Formylanthranilic acid
Systematic Name:	2-formamidobenzoic acid
RefMet Name:	Formylanthranilic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	165.0426 (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:	C8H7NO3
InChIKey:	LLLPDUXGHXIXIW-UHFFFAOYSA-N
LIPID MAPS Category:	Polyketides
LIPID MAPS mainclass:	Phenolic acids
LIPID MAPS subclass:	Phenolic acids
SMILES:	c1ccc(c(c1)C(=O)O)NC=O
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:	101399
CHEBI ID:	36575
HMDB ID:	HMDB0004089
KEGG ID:	C05653
Chemspider ID:	91624
Plant Metabolite Hub(Pmhub):	MS000016048

Calculated physicochemical properties (?):

Heavy Atoms:	12
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	2
van der Waals Molecular volume:	147.87 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.40 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	0.95
Molar Refractivity:	43.09
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