Structure database (LMSD)

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LM IDLMSP02010047
Common NameCer(d16:1/20:0)
Systematic NameN-(eicosanoyl)-hexadecasphing-4-enine
SynonymsCer(d16:1(4E)/20:0); Cer[NS]
Exact Mass
565.5434 (neutral)    Calculate m/z:
FormulaC36H71NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem CID70698937
SWISSLIPIDS IDSLM:000397529
InChIKeyGOOUFNPMMZFHJF-NXCSZAMKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-36(40)37
-34(33-38)35(39)31-29-27-25-23-21-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,3
2-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms40Rings0Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
663.45Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP11.20Molar
Refractivity
176.30