Structure Database (LMSD)

O OH O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(t20:0/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-4R-hydroxy-eicosasphinganine
Synonyms
  • Cer[EOP]
  • N-(29-linoleoyloxy-nonacosanoyl)-eicosaphytosphingosine
  • Cer(t20:0/29:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040154
Formula
C67H129NO6
Exact Mass
Calculate m/z
1043.981989
Sum Composition
ACer 67:2;O4
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
QPZMOKBMEJLQIX-JGMLCVICSA-N
InChi (Click to copy)
InChI=1S/C67H129NO6/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(72)74-61-57-53-49-45-41-37-33-30-28-26-24-22-20-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(71)68-63(62-69)67(73)64(70)58-54-50-46-42-38-34-18-16-14-12-10-8-6-4-2/h11,13,17,31,63-64,67,69-70,73H,3-10,12,14-16,18-30,32-62H2,1-2H3,(H,68,71)/b13-11-,31-17-/t63-,64+,67-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester

Other Databases

PubChem CID
171120886

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 0
Aromatic Rings 0
Rotatable Bonds 63
Van der Waals Molecular Volume 1220.84
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 21.37
Molar Refractivity 323.45

Admin

Created at
7th Apr 2020
Updated at
7th Apr 2020