Structure database (LMSD)

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LM IDLMSP02020044
Common NameCer(d18:0/31:0(31OH))
Systematic NameN-(31-hydroxy-hentriacontanoyl)-sphinganine
SynonymsN-(31-hydroxy-hentriacontanoyl)-dihydroceramide; N-(ω-hydroxy-hentriacontanoyl)
-dihydroceramide; Cer[ODS]
Exact Mass
765.7574 (neutral)    Calculate m/z:
FormulaC49H99NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID-
InChIKeyCZVZDJSSUGKSBY-JYHRMSDVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C49H99NO4/c1-2-3-4-5-6-7-8-25-28-31-34-37-40-43-48(53)47(46-52)50-49(54)44-41-38-35-32-29-26-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-27-30-33-36-39-42-45-51/h47-48,51-53H,2-46H2,1H3,(H,50,54)/t47-,48+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=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 Atoms54Rings0Aromatic Rings0Rotatable Bonds47
 van der Waals
Molecular Volume
899.78Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP15.75Molar
Refractivity
238.32