Structure database (LMSD)

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LM IDLMSP02040023
Common Nameω-linoleoyloxy-Cer(t18:0/32:0)
Systematic NameN-(32-(9Z,12Z-octadecadienoyloxy)-dotriacontanoyl)-4-hydroxysphinganine
SynonymsN-(32-(9Z,12Z-octadecadienoyloxy)-dotriacontanoyl)-phytosphingosine;
Cer(t18:0/32:0;18:2(9Z,12Z))
Exact Mass
1057.9976 (neutral)    Calculate m/z:
FormulaC68H131NO6
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID-
InChIKeyDGHORIVPABCUFJ-UPQVPJTFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C68H131NO6/c1-3-5-7-9-11-13-15-17-33-37-41-45-49-53-57-61-67(73)75-62-58-54-50-46-42-38-35-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-34-36-40-44-48-52-56-60-66(72)69-64(63-70)68(74)65(71)59-55-51-47-43-39-16-14-12-10-8-6-4-2/h11,13,17,33,64-65,68,70-71,74H,3-10,12,14-16,18-32,34-63H2,1-2H3,(H,69,72)/b13-11-,33-17-/t64-,65?,68-/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)C(O)CCCCCCCCCCCCCC
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StatusActive
Referencesto be published
Calculated physicochemical properties (?):
 Heavy Atoms75Rings0Aromatic Rings0Rotatable Bonds64
 van der Waals
Molecular Volume
1238.14Topological Polar
Surface Area
116.09Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
7
 logP21.76Molar
Refractivity
328.07