Structure database (LMSD)

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LM IDLMSP02020050
Common NameCer(d18:0/27:0)
Systematic NameN-(heptacosanoyl)-sphinganine
SynonymsN-(heptacosanoyl)-dihydroceramide; Cer[NDS]
Exact Mass
693.6999 (neutral)    Calculate m/z:
FormulaC45H91NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID145714775
InChIKeySYMNDSCZDCKGKJ-JCGOJSMZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C45H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h43-44,47-48H,3-42H2,1-2H3,(H,46,49)/t43-,44+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=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 Atoms49Rings0Aromatic Rings0Rotatable Bonds42
 van der Waals
Molecular Volume
821.79Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP14.94Molar
Refractivity
217.95