Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	28480
Common Name:	Pristanic acid
Systematic Name:	2,6,10,14-tetramethyl-pentadecanoic acid
RefMet Name:	Pristanic acid
Synonyms:	Pentadecanoic acid, 2,6,10,14-tetramethyl-; 2,6,10,14-Tetramethylpentadecanoic acid; Pristanic acid [PubChem Synonyms]
Exact Mass:	298.2872 (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:	C19H38O2
InChIKey:	PAHGJZDQXIOYTH-UHFFFAOYSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C20 isoprenoids (diterpenes) [PR0104]
LIPID MAPS level4class:	Acyclic diterpenoids [LMPR010401]
SMILES:	CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	123929
LIPID MAPS ID:	LMPR0104010022
CHEBI ID:	51340
HMDB ID:	HMDB0000795
Chemspider ID:	110458
METLIN ID:	5760
Plant Metabolite Hub(Pmhub):	MS000123021

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	13
van der Waals Molecular volume:	352.20 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	6.15
Molar Refractivity:	91.52
Fraction sp3 Carbons:	0.95
sp3 Carbons:	18

Human Pathway links:

HMDB and KEGG pathways containing this metabolite

REACTOME pathways containing this metabolite

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