Structure database (LMSD)

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LM IDLMSP02010015
Common NameCer(d16:1/17:0)
Systematic NameN-(heptadecanoyl)-hexdecasphing-4-enine
SynonymsCer[NS]
Exact Mass
523.4964 (neutral)    Calculate m/z:
FormulaC33H65NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 33:1;O2
Abbrev ChainsCer 16:1;O2/17:0
PubChem CID52931112
CHEBI ID138507
SWISSLIPIDS IDSLM:000397531
InChIKeyQBFXCLDNTKBAPQ-STSAHMJASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C33H65NO3/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-33(37)34-31(30-35)32(36)28-26-24-22-20-18-14-12-10-8-6-4-2/h26,28,31-32,35-36H,3-25,27,29-30H2,1-2H3,(H,34,37)/b28-26+/t31-,32+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC
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MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms37Rings0Aromatic Rings0Rotatable Bonds29
 van der Waals
Molecular Volume
611.55Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP10.03Molar
Refractivity
162.45