Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	83
Common Name:	Isoheptadecanoic acid
Systematic Name:	15-methyl-hexadecanoic acid
RefMet Name:	15-Methylpalmitic acid
Synonyms:	15-methyl palmitic acid; Isomargaric acid; Subtiloheptadecanoic acid; Methylpalmitic acid [PubChem Synonyms]
Exact Mass:	270.2559 (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:	C17H34O2
InChIKey:	IIUXHTGBZYEGHI-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Fatty Acids and Conjugates [FA01]
LIPID MAPS subclass:	Branched fatty acids [FA0102]
SMILES:	CC(C)CCCCCCCCCCCCCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	164860
LIPID MAPS ID:	LMFA01020012
CHEBI ID:	70850
HMDB ID:	HMDB0061709
Plant Metabolite Hub(Pmhub):	MS000117984

Calculated physicochemical properties (?):

Heavy Atoms:	19
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	14
van der Waals Molecular volume:	317.60 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	5.80
Molar Refractivity:	82.49
Fraction sp3 Carbons:	0.94
sp3 Carbons:	16

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