Structure database (LMSD)

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LM IDLMSP02010049
Common NameCer(d16:1/22:1)
Systematic NameN-(13Z-docosenoyl)-hexadecasphing-4-enine
SynonymsCer(d16:1(4E)/22:1(13Z)); Cer[NS]
Exact Mass
591.5590 (neutral)    Calculate m/z:
FormulaC38H73NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 38:2;O2
Abbrev ChainsCer 16:1;O2/22:1
PubChem CID70698939
SWISSLIPIDS IDSLM:000397482
InChIKeyOLHOHHPLWXMRDX-VHQHEBMYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C38H73NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h16-17,31,33,36-37,40-41H,3-15,18-30,32,34-35H2,1-2H3,(H,39,42)/b17-16-,33-31+/t36-,37+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
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StatusActive
ReferencesDrosophila membrane sphingolipids
Source: Xueli Guan, Markus R Wenk
Calculated physicochemical properties (?):
 Heavy Atoms42Rings0Aromatic Rings0Rotatable Bonds33
 van der Waals
Molecular Volume
695.41Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP11.76Molar
Refractivity
185.44