Structure database (LMSD)

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LM IDLMSP02010219
Common NameCer(d19:1/18:0)
Systematic NameN-(octadecanoyl)-4E-nonadeca-sphingenine
Synonyms-
Exact Mass
579.5590 (neutral)    Calculate m/z:
FormulaC37H73NO3
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassN-acylsphingosines (ceramides) [SP0201]
AbbrevCer 37:1;O2
Abbrev ChainsCer 19:1;O2/18:0
PubChem CID134768575
InChIKeySYNRTDHNHQROOQ-RQDJVNCUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C37H73NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32,35-36,39-40H,3-29,31,33-34H2,1-2H3,(H,38,41)/b32-30+/t35-,36+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCC
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StatusActive
ReferencesAnxiolytic and anticonvulsant activity followed by molecular docking study of ceramides from the Red Sea sponge Negombata sp
Med. Chem. Res. 2019
DOI: 10.1007/s00044-019-02408-3
Calculated physicochemical properties (?):
 Heavy Atoms41Rings0Aromatic Rings0Rotatable Bonds33
 van der Waals
Molecular Volume
680.75Topological Polar
Surface Area
69.56Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
4
 logP11.59Molar
Refractivity
180.92