Structure Database (LMSD)

O OH O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(t18:0/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-4R-hydroxysphinganine
Synonyms
  • Cer[EOP]
  • N-(29-linoleoyloxy-nonacosanoyl)-phytosphingosine
  • Cer(t18:0/29:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040143
Formula
C65H125NO6
Exact Mass
Calculate m/z
1015.950689
Sum Composition
ACer 65:2;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)
DBVJXCMRYTUHGI-LXMOTNQKSA-N
InChi (Click to copy)
InChI=1S/C65H125NO6/c1-3-5-7-9-11-13-15-17-30-34-38-42-46-50-54-58-64(70)72-59-55-51-47-43-39-35-32-29-27-25-23-21-19-18-20-22-24-26-28-31-33-37-41-45-49-53-57-63(69)66-61(60-67)65(71)62(68)56-52-48-44-40-36-16-14-12-10-8-6-4-2/h11,13,17,30,61-62,65,67-68,71H,3-10,12,14-16,18-29,31-60H2,1-2H3,(H,66,69)/b13-11-,30-17-/t61-,62+,65-/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)CCCCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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
171120874

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 0
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1186.24
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 20.59
Molar Refractivity 314.22

Admin

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