Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	44025
Common Name:	1H-Indole-3-carboxaldehyde
Systematic Name:	1H-indole-3-carbaldehyde
RefMet Name:	1H-Indole-3-carboxaldehyde
Synonyms:	[PubChem Synonyms]
Exact Mass:	145.0528 (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:	C9H7NO
InChIKey:	OLNJUISKUQQNIM-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles [C0002497]
ClassyFire direct parent:	Indoles [C0002497]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(c[nH]2)C=O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10256
CHEBI ID:	28238
HMDB ID:	HMDB0029737
KEGG ID:	C08493
Chemspider ID:	9838
BMRB ID:	bmse000645
MetaCyc ID:	INDOLE-3-CARBOXALDEHYDE
EPA CompTox DB:	DTXCID8040640
Marine Natural Products DB:	CMNPD876
Plant Metabolite Hub(Pmhub):	MS000008206
PhytoHub ID:	PHUB002948

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	1
van der Waals Molecular volume:	124.33 Å3 molecule-1
Toplogical Polar Sufrace Area:	32.86 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	1
logP:	1.82
Molar Refractivity:	43.62
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