Structure database (LMSD)

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LM IDLMSP02020049
Common NameCer(d18:0/28:0)
Systematic NameN-(octacosanoyl)-sphinganine
SynonymsN-(octacosanoyl)-dihydroceramide; Cer[NDS]
Exact Mass
707.7155 (neutral)    Calculate m/z:
FormulaC46H93NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID70789060
CHEBI ID72019
SWISSLIPIDS IDSLM:000389185
InChIKeyLTRSBAYPGMPMNS-YWPUXERESA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C46H93NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h44-45,48-49H,3-43H2,1-2H3,(H,47,50)/t44-,45+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=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 Atoms50Rings0Aromatic Rings0Rotatable Bonds43
 van der Waals
Molecular Volume
839.09Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP15.33Molar
Refractivity
222.57