Structure database (LMSD)

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LM IDLMSP02020046
Common NameCer(d18:0/33:0(33OH))
Systematic NameN-(33-hydroxy-tritriacontanoyl)-sphinganine
SynonymsN-(33-hydroxy-tritriacontanoyl)-dihydroceramide; N-(ω-hydroxy-tritriacontanoyl)
-dihydroceramide; Cer[ODS]
Exact Mass
793.7887 (neutral)    Calculate m/z:
FormulaC51H103NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID-
InChIKeyCTDZVCLVWJPUCH-LOYCUKJKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C51H103NO4/c1-2-3-4-5-6-7-8-27-30-33-36-39-42-45-50(55)49(48-54)52-51(56)46-43-40-37-34-31-28-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-29-32-35-38-41-44-47-53/h49-50,53-55H,2-48H2,1H3,(H,52,56)/t49-,50+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)CCCCCCCCCCCCCCC
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StatusActive
ReferencesComparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC-MS/MS.
J Lipid Res. 2020
DOI: 10.1194/jlr.RA120000671
PMID: 32265320
Calculated physicochemical properties (?):
 Heavy Atoms56Rings0Aromatic Rings0Rotatable Bonds49
 van der Waals
Molecular Volume
934.38Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP16.53Molar
Refractivity
247.55