Structure database (LMSD)

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LM IDLMSP02020047
Common NameCer(d18:0/34:0(34OH))
Systematic NameN-(34-hydroxy-tetratriacontanoyl)-sphinganine
SynonymsN-(34-hydroxy-tetratriacontanoyl)-dihydroceramide; N-(ω-hydroxy-
tetratriacontanoyl)-dihydroceramide; Cer[ODS]
Exact Mass
807.8044 (neutral)    Calculate m/z:
FormulaC52H105NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID-
InChIKeySJONKIQMYYLYON-OKPYTHRESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C52H105NO4/c1-2-3-4-5-6-7-8-28-31-34-37-40-43-46-51(56)50(49-55)53-52(57)47-44-41-38-35-32-29-26-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-27-30-33-36-39-42-45-48-54/h50-51,54-56H,2-49H2,1H3,(H,53,57)/t50-,51+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=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 Atoms57Rings0Aromatic Rings0Rotatable Bonds50
 van der Waals
Molecular Volume
951.68Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP16.92Molar
Refractivity
252.17