Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5285
Common Name:	Tritriacontane
Systematic Name:	Tritriacontane
Synonyms:	[PubChem Synonyms]
Exact Mass:	464.5321 (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:	C33H68
InChIKey:	SUJUOAZFECLBOA-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12411
LIPID MAPS ID:	LMFA11000590
CHEBI ID:	9751
HMDB ID:	HMDB0301832
KEGG ID:	C08393
MetaCyc ID:	CPD-7950
EPA CompTox DB:	DTXCID8043604
Plant Metabolite Hub(Pmhub):	MS000019878

Calculated physicochemical properties (?):

Heavy Atoms:	33
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	30
van der Waals Molecular volume:	579.46 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	13.12
Molar Refractivity:	154.47
Fraction sp3 Carbons:	1.00
sp3 Carbons:	33

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