Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	59
Common Name:	octatriacontanoic acid
Systematic Name:	octatriacontanoic acid
RefMet Name:	Octatriacontanoic acid
Synonyms:	C38:0 [PubChem Synonyms]
Exact Mass:	564.5845 (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:	C38H76O2
InChIKey:	AJQRZOBUACOSBG-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Straight chain fatty acids [FA0101]
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282598
LIPID MAPS ID:	LMFA01010038
CHEBI ID:	165445
Plant Metabolite Hub(Pmhub):	MS000091695

Calculated physicochemical properties (?):

Heavy Atoms:	40
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	36
van der Waals Molecular volume:	680.90 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	14.13
Molar Refractivity:	179.52
Fraction sp3 Carbons:	0.97
sp3 Carbons:	37

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