Structure database (LMSD)

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LM IDLMSP02010039
Common NameCer(d14:1/22:1)
Systematic NameN-(13Z-docosenoyl)-tetradecasphing-4-enine
SynonymsCer(d14:1(4E)/22:1(13Z)); Cer[NS]
Exact Mass
563.5277 (neutral)    Calculate m/z:
FormulaC36H69NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 36:2;O2
Abbrev ChainsCer 14:1;O2/22:1
PubChem CID70698930
SWISSLIPIDS IDSLM:000397244
InChIKeyMGQBWVJCEDJUHQ-NAAOEUOBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-12-10-8-6-4-2/h15-16,29,31,34-35,38-39H,3-14,17-28,30,32-33H2,1-2H3,(H,37,40)/b16-15-,31-29+/t34-,35+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCC
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StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms40Rings0Aromatic Rings0Rotatable Bonds31
 van der Waals
Molecular Volume
660.81Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP10.98Molar
Refractivity
176.21