Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	37
Common Name:	Pentadecylic acid
Systematic Name:	pentadecanoic acid
RefMet Name:	Pentadecylic acid
Synonyms:	C15:0 [PubChem Synonyms]
Exact Mass:	242.2246 (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:	C15H30O2
InChIKey:	WQEPLUUGTLDZJY-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Straight chain fatty acids [FA0101]
Massbank MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCCCCCCCCCCCCCC(=O)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:	13849
LIPID MAPS ID:	LMFA01010015
CHEBI ID:	42504
HMDB ID:	HMDB0000826
KEGG ID:	C16537
Chemspider ID:	13249
METLIN ID:	5789
BMRB ID:	bmse000558
NP-MRD ID(NMR):	NP0001484
Plant Metabolite Hub(Pmhub):	MS000002523

Calculated physicochemical properties (?):

Heavy Atoms:	17
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	13
van der Waals Molecular volume:	283.00 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	5.16
Molar Refractivity:	73.33
Fraction sp3 Carbons:	0.93
sp3 Carbons:	14

Human Pathway links:

REACTOME 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