Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	78403
Common Name:	N-(13-methyl-tetradecanoyl)-capnine
Systematic Name:	2-[N-(13-methyl-tetradecanoyl)-3R-hydroxy-15-methylhexadecane]-1-sulfonic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	575.4583 (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:	C32H65NO5S
InChIKey:	JICKJYGLSKDGIC-IOWSJCHKSA-N
LIPID MAPS Category:	Sphingolipids [SP]
LIPID MAPS mainclass:	Sphingoid bases [SP01]
LIPID MAPS subclass:	Sphingoid base analogs [SP0108]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CC(C)CCCCCCCCCCC[C@H]([C@H](CS(=O)(=O)O)NC(=O)CCCCCCCCCCCC(C)C)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10008322
LIPID MAPS ID:	LMSP01080067
Natural Products Atlas ID:	NP009842
NP-MRD ID(NMR):	NP0022284

Calculated physicochemical properties (?):

Heavy Atoms:	39
Rings:	0
Aromatic Rings:	0
Rotatable Bonds:	28
van der Waals Molecular volume:	632.98 Å3 molecule-1
Toplogical Polar Sufrace Area:	103.7 Å2 molecule-1
Hydrogen Bond Donors:	3
Hydrogen Bond Acceptors:	6
logP:	10.72
Molar Refractivity:	167.02
Fraction sp3 Carbons:
sp3 Carbons:

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