Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	403
Common Name:	26:2(5Z,9Z)(25Me)
Systematic Name:	25-methyl-5Z,9Z-hexacosadienoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	406.3811 (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:	C27H50O2
InChIKey:	DNEGLXLXJLONIP-CCVDTEMHSA-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/C=CCC/C=CCCCC(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	52921778
LIPID MAPS ID:	LMFA01020359
Marine Natural Products DB:	CMNPD2274

Calculated physicochemical properties (?):

Heavy Atoms:	29
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	22
van der Waals Molecular volume:	485.32 Å3 molecule-1
Toplogical Polar Sufrace Area:	37.30 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	9.25
Molar Refractivity:	128.48
Fraction sp3 Carbons:	0.81
sp3 Carbons:	22

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