Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5411
Common Name:	Hentriacontan-16-one
Systematic Name:	hentriacontan-16-one
RefMet Name:	Hentriacontan-16-one
Synonyms:	16-Hentriacontanone; Hentriacontan-16-one; dipentadecyl ketone; palmitone [PubChem Synonyms]
Exact Mass:	450.4801 (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:	C31H62O
InChIKey:	UNRFDARCMOHDBJ-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Oxygenated hydrocarbons [FA12]
SMILES:	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	94741
LIPID MAPS ID:	LMFA12000005
CHEBI ID:	5658
HMDB ID:	HMDB0031036
KEGG ID:	C08379
Chemspider ID:	85480
Plant Metabolite Hub(Pmhub):	MS000019867

Calculated physicochemical properties (?):

Heavy Atoms:	32
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	28
van der Waals Molecular volume:	551.01 Å3 molecule-1
Toplogical Polar Sufrace Area:	17.07 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	1
logP:	11.52
Molar Refractivity:	145.63
Fraction sp3 Carbons:	0.97
sp3 Carbons:	30

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