Structure database (LMSD)

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LM IDLMSP02040031
Common Nameω-linoleoyloxy-Cer(d18:1/27:0)
Systematic NameN-(27-(9Z,12Z-octadecadienoyloxy)-heptacosanoyl)-sphing-4E-enine
SynonymsCer[EOS]; N-(27-linoleoyloxy-heptacosanoyl)-sphing-4E-enine;
Cer(d18:1/27:0;18:2(9Z,12Z))
Exact Mass
969.9088 (neutral)    Calculate m/z:
FormulaC63H119NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID124141958
InChIKeyKITIETUYIZTKGE-ZSXLHHABSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C63H119NO5/c1-3-5-7-9-11-13-15-17-28-33-37-41-45-49-53-57-63(68)69-58-54-50-46-42-38-34-30-27-25-23-21-19-18-20-22-24-26-29-32-36-40-44-48-52-56-62(67)64-60(59-65)61(66)55-51-47-43-39-35-31-16-14-12-10-8-6-4-2/h11,13,17,28,51,55,60-61,65-66H,3-10,12,14-16,18-27,29-50,52-54,56-59H2,1-2H3,(H,64,67)/b13-11-,28-17-,55-51+/t60-,61+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
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StatusActive
ReferencesFrom J.Wray
Calculated physicochemical properties (?):
 Heavy Atoms69Rings0Aromatic Rings0Rotatable Bonds58
 van der Waals
Molecular Volume
1140.21Topological Polar
Surface Area
95.86Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP20.33Molar
Refractivity
302.99