Structure database (LMSD)

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LM IDLMSP02030039
Common NameCer(t17:0(16Me)/23:0(2OH[R]))
Systematic NameN-(2R-hydroxytricosanoyl)-4R-hydroxy-16-methyl-heptadecasphinganine
Synonyms-
Exact Mass
669.6271 (neutral)    Calculate m/z:
FormulaC41H83NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]
AbbrevCer 41:0;O4
PubChem CID-
InChIKeyZYSVFETZRJPUSN-KQQMQGIYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C41H83NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-28-31-34-39(45)41(47)42-37(35-43)40(46)38(44)33-30-27-24-22-19-20-23-26-29-32-36(2)3/h36-40,43-46H,4-35H2,1-3H3,(H,42,47)/t37-,38+,39+,40-/m0/s1
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SMILES
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCC(C)C
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StatusActive
ReferencesNew Lipids from the Tunicate Cystodytes cf. dellechiajei, as PLA2 Inhibitors
A. Loukaci, V. Bultel-Poncé, A. Longeon, M. Guyot
J. Nat. Prod. (2000) 63, 6, 799-802
https://doi.org/10.1021/np990443k
Calculated physicochemical properties (?):
 Heavy Atoms47Rings0Aromatic Rings0Rotatable Bonds37
 van der Waals
Molecular Volume
770.17Topological Polar
Surface Area
110.02Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
6
 logP11.75Molar
Refractivity
203.21