Structure database (LMSD)

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LM IDLMSP02010173
Common NameCer(d18:2/26:0)
Systematic NameN-(hexacosanoyl)-4E,14Z-sphingadienine
SynonymsCer[NSD]
Exact Mass
675.6529 (neutral)    Calculate m/z:
FormulaC44H85NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 44:2;O2
Abbrev ChainsCer 18:2;O2/26:0
PubChem CID-
InChIKeyBIXMPORZPDFABC-SDGKVETASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C44H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h8,10,37,39,42-43,46-47H,3-7,9,11-36,38,40-41H2,1-2H3,(H,45,48)/b10-8-,39-37+/t42-,43+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC
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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 Atoms48Rings0Aromatic Rings0Rotatable Bonds39
 van der Waals
Molecular Volume
799.21Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP14.10Molar
Refractivity
213.14