Structure database (LMSD)

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LM IDLMSP02020022
Common NameCer(d18:0/17:0)
Systematic NameN-(heptadecanoyl)-sphinganine
SynonymsCer[NdS]
Exact Mass
553.5434 (neutral)    Calculate m/z:
FormulaC35H71NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem CID52931125
SWISSLIPIDS IDSLM:000395572
CAYMAN ID24427
InChIKeyQZDZZVCCCYWHDN-SZAHLOSFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C35H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37
)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,36
,39)/t33-,34+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms39Rings0Aromatic Rings0Rotatable Bonds32
 van der Waals
Molecular Volume
648.79Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP11.03Molar
Refractivity
171.78