Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5
Common Name:	N-(3-(15-methyl-hexadecanoyloxy)-13-methyl-tetradecanoyl)-L-serine
Systematic Name:	N-(3-(15-methyl-hexadecanoyloxy)-13-methyl-tetradecanoyl)-L-serine
Synonyms:	[PubChem Synonyms]
Exact Mass:	625.5281 (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:	C37H71NO6
InChIKey:	WTGXHHUORCSXNB-DNKZHYAASA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Other Fatty Acyls [FA00]
SMILES:	CC(C)CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC(C)C)CC(=O)N[C@@H](CO)C(=O)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701009
LIPID MAPS ID:	LMFA00000005

Calculated physicochemical properties (?):

Heavy Atoms:	44
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	33
van der Waals Molecular volume:	704.48 Å3 molecule-1
Toplogical Polar Sufrace Area:	112.93 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	10.38
Molar Refractivity:	183.15
Fraction sp3 Carbons:	0.92
sp3 Carbons:	34

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