Structure database (LMSD)

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LM IDLMSP02040035
Common Nameω-linoleoyloxy-Cer(d17:1/31:0)
Systematic NameN-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-heptadecasphing-4E-enine
SynonymsCer[EOS]; N-(31-linoleoyloxy-hentriacontanoyl)-heptadecasphing-4E-enine;
Cer(d17:1/31:0;18:2(9Z,12Z))
Exact Mass
1011.9558 (neutral)    Calculate m/z:
FormulaC66H125NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID-
InChIKeyXZCJJBCZAXQMME-JDVTUHKRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-32-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-34-31-29-27-25-23-21-19-18-20-22-24-26-28-30-33-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-16-14-12-10-8-6-4-2/h11,13,17,32,54,58,63-64,68-69H,3-10,12,14-16,18-31,33-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,32-17-,58-54+/t63-,64+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC
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StatusActive
ReferencesFrom J.Wray
Calculated physicochemical properties (?):
 Heavy Atoms72Rings0Aromatic Rings0Rotatable Bonds61
 van der Waals
Molecular Volume
1192.11Topological Polar
Surface Area
95.86Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP21.50Molar
Refractivity
316.84