Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t17:1(6OH)/32:0)
Systematic Name
N-(32-(9Z,12Z-octadecadienoyloxy)-dotriacontanoyl)-6R-hydroxy-heptadecasphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(32-linoleoyloxy-dotriacontanoyl)-6-hydroxy-heptadecasphing-4E-enine
  • Cer(d17:1(6OH)/32:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040080
Formula
C67H127NO6
Exact Mass
Calculate m/z
1041.966339
Sum Composition
ACer 67:3;O4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
Acylceramides [SP0204]

References

Comments
Submitted by J.Wray

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Unpublished data from J. Wray, Univ Manchester

String Representations

InChiKey (Click to copy)
APFXHCSBJWEADN-VHVNPOSDSA-N
InChi (Click to copy)
InChI=1S/C67H127NO6/c1-3-5-7-9-11-13-14-15-31-35-38-42-46-50-54-58-67(73)74-61-55-51-47-43-39-36-33-30-28-26-24-22-20-18-16-17-19-21-23-25-27-29-32-34-37-41-45-49-53-57-66(72)68-64(62-69)65(71)60-59-63(70)56-52-48-44-40-12-10-8-6-4-2/h11,13,15,31,59-60,63-65,69-71H,3-10,12,14,16-30,32-58,61-62H2,1-2H3,(H,68,72)/b13-11-,31-15-,60-59+/t63-,64+,65-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCC

Other Databases

PubChem CID
171120763

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 0
Aromatic Rings 0
Rotatable Bonds 62
Van der Waals Molecular Volume 1218.20
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 21.15
Molar Refractivity 323.36

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Created at
2nd Apr 2020
Updated at
4th May 2020