Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	1953
Common Name:	Octadecanedioic acid
Systematic Name:	Octadecanedioic acid
RefMet Name:	Octadecanedioic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	314.2457 (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:	C18H34O4
InChIKey:	BNJOQKFENDDGSC-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Dicarboxylic acids [FA0117]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C(CCCCCCCCC(=O)O)CCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	70095
LIPID MAPS ID:	LMFA01170029
CHEBI ID:	133086
HMDB ID:	HMDB0000782
Chemspider ID:	63283
METLIN ID:	5748
NP-MRD ID(NMR):	NP0000949
EPA CompTox DB:	DTXCID9048564
Plant Metabolite Hub(Pmhub):	MS000008318

Calculated physicochemical properties (?):

Heavy Atoms:	22
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	17
van der Waals Molecular volume:	349.84 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	5.40
Molar Refractivity:	89.14
Fraction sp3 Carbons:	0.89
sp3 Carbons:	16

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