Structure database (LMSD)

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LM IDLMSP02010021
Common NameCer(d18:1/23:0)
Systematic NameN-(tricosanoyl)-sphing-4-enine
SynonymsCer[NS]
Exact Mass
635.6216 (neutral)    Calculate m/z:
FormulaC41H81NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
PubChem CID52931115
HMDB IDHMDB0000950
SWISSLIPIDS IDSLM:000487552
InChIKeyNAJHAHQNQCNWOP-PUYNVXOJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37
-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,39-40,4
3-44H,3-33,35,37-38H2,1-2H3,(H,42,45)/b36-34+/t39-,40+/m0/s1
SMILES[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
MS SpectraView MoNA MS spectra      Predict MS/MS spectrum ([M-H]-)
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms45Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
749.95Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
3
 logP13.15Molar
Refractivity
199.39