Structure database (LMSD)

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LM IDLMSP02020048
Common NameCer(d18:0/36:0(36OH))
Systematic NameN-(36-hydroxy-hexatriacontanoyl)-sphinganine
SynonymsN-(36-hydroxy-hexatriacontanoyl)-dihydroceramide; N-(ω-hydroxy-
hexatriacontanoyl)-dihydroceramide; Cer[ODS]
Exact Mass
835.8357 (neutral)    Calculate m/z:
FormulaC54H109NO4
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID-
InChIKeyFMCQPGHMQQBHKJ-SSGPOVAZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C54H109NO4/c1-2-3-4-5-6-7-8-30-33-36-39-42-45-48-53(58)52(51-57)55-54(59)49-46-43-40-37-34-31-28-26-24-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-25-27-29-32-35-38-41-44-47-50-56/h52-53,56-58H,2-51H2,1H3,(H,55,59)/t52-,53+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=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 Atoms59Rings0Aromatic Rings0Rotatable Bonds52
 van der Waals
Molecular Volume
986.28Topological Polar
Surface Area
89.79Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP17.70Molar
Refractivity
261.40