Structure database (LMSD)

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LM IDLMSP02020055
Common NameCer(d18:0/29:0)
Systematic NameN-(nonacosanoyl)-sphinganine
SynonymsN-(nonacosanoyl)-dihydroceramide; Cer[NDS]
Exact Mass
721.7312 (neutral)    Calculate m/z:
FormulaC47H95NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID145714776
InChIKeyWIFUILRDEKBIPV-CRCOQUFZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C47H95NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-47(51)48-45(44-49)46(50)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3,(H,48,51)/t45-,46+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=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 Atoms51Rings0Aromatic Rings0Rotatable Bonds44
 van der Waals
Molecular Volume
856.39Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP15.72Molar
Refractivity
227.18