Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	57
Common Name:	Hexatriacontylic acid
Systematic Name:	hexatriacontanoic acid
RefMet Name:	Hexatriacontylic acid
Synonyms:	C36:0 [PubChem Synonyms]
Exact Mass:	536.5532 (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:	C36H72O2
InChIKey:	LRKATBAZQAWAGV-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:	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5282596
LIPID MAPS ID:	LMFA01010036
CHEBI ID:	165444
HMDB ID:	HMDB0253152
Plant Metabolite Hub(Pmhub):	MS000199374

Calculated physicochemical properties (?):

Heavy Atoms:	38
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	34
van der Waals Molecular volume:	646.30 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	13.35
Molar Refractivity:	170.29
Fraction sp3 Carbons:	0.97
sp3 Carbons:	35

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