Structure database (LMSD)

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LM IDLMSP02040037
Common Nameω-linoleoyloxy-Cer(d17:1/29:0)
Systematic NameN-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-heptadecasphing-4E-enine
SynonymsCer[EOS]; N-(29-linoleoyloxy-nonacosanoyl)-heptadecasphing-4E-enine;
Cer(d17:1/29:0;18:2(9Z,12Z))
Exact Mass
983.9245 (neutral)    Calculate m/z:
FormulaC64H121NO5
CategorySphingolipids [SP]
Main ClassCeramides [SP02]
Sub ClassAcylceramides [SP0204]
PubChem CID-
InChIKeyARYXMOBDOJJVML-NWUWTDNJSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C64H121NO5/c1-3-5-7-9-11-13-15-17-30-34-38-42-46-50-54-58-64(69)70-59-55-51-47-43-39-35-32-29-27-25-23-21-19-18-20-22-24-26-28-31-33-37-41-45-49-53-57-63(68)65-61(60-66)62(67)56-52-48-44-40-36-16-14-12-10-8-6-4-2/h11,13,17,30,52,56,61-62,66-67H,3-10,12,14-16,18-29,31-51,53-55,57-60H2,1-2H3,(H,65,68)/b13-11-,30-17-,56-52+/t61-,62+/m0/s1
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SMILES
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(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 Atoms70Rings0Aromatic Rings0Rotatable Bonds59
 van der Waals
Molecular Volume
1157.51Topological Polar
Surface Area
95.86Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
6
 logP20.72Molar
Refractivity
307.60