Structure database (LMSD)

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LM IDLMSP02020032
Common NameCer(d18:0/22:0(2OH))
Systematic NameN-(2-hydroxydocosanoyl)-sphinganine
SynonymsCer[AdS]
Exact Mass
639.6166 (neutral)    Calculate m/z:
FormulaC40H81NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID70678851
SWISSLIPIDS IDSLM:000000603
InChIKeyNNLQQNODNROHPW-BFNXHEPRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(44
)40(45)41-37(36-42)38(43)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-39,42-44H,
3-36H2,1-2H3,(H,41,45)/t37-,38+,39?/m0/s1
SMILES[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
MS SpectraView MoNA MS spectra     
StatusActive
ReferencesMass spectrometry-based profiling of phospholipids and sphingolipids in extracts from Saccharomyces cerevisiae
Xue Li Guan, Markus R. Wenk
Yeast,23(6), 465-477, (2006)
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
744.08Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
4
 logP12.24Molar
Refractivity
196.77