Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5283
Common Name:	Triacontane
Systematic Name:	Triacontane
Synonyms:	[PubChem Synonyms]
Exact Mass:	422.4852 (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:	C30H62
InChIKey:	JXTPJDDICSTXJX-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Hydrocarbons [FA11]
Massbank MS spectra:	View MS spectra
SMILES:	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	12535
LIPID MAPS ID:	LMFA11000588
CHEBI ID:	31006
HMDB ID:	HMDB0302477
MetaCyc ID:	CPD-8514
EPA CompTox DB:	DTXCID9044110
Plant Metabolite Hub(Pmhub):	MS000200529

Calculated physicochemical properties (?):

Heavy Atoms:	30
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	27
van der Waals Molecular volume:	527.56 Å3 molecule-1
Toplogical Polar Sufrace Area:	0.00 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	0
logP:	11.95
Molar Refractivity:	140.62
Fraction sp3 Carbons:	1.00
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