Structure database (LMSD)

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LM IDLMSP02020053
Common NameCer(d18:0/21:0)
Systematic NameN-(heneicosanoyl)-sphinganine
SynonymsN-(heneicosanoyl)-dihydroceramide; Cer[NDS]
Exact Mass
609.6060 (neutral)    Calculate m/z:
FormulaC39H79NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphinganines (dihydroceramides) [SP0202]
PubChem CID87792472
SWISSLIPIDS IDSLM:000395571
InChIKeyUENBFMKLOLVHJY-QPPIDDCLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C39H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,40,43)/t37-,38+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=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 Atoms43Rings0Aromatic Rings0Rotatable Bonds36
 van der Waals
Molecular Volume
717.99Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP12.60Molar
Refractivity
190.25