Structure Database (LMSD)

O O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(d17:1/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-heptadecasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(29-linoleoyloxy-nonacosanoyl)-heptadecasphing-4E-enine
  • Cer(d17:1/29:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040037
Formula
C64H121NO5
Exact Mass
Calculate m/z
983.924474
Sum Composition
ACer 64:3;O3
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)
ARYXMOBDOJJVML-NWUWTDNJSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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
171120765

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 0
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1157.51
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 20.72
Molar Refractivity 307.60

Admin

Created at
1st Apr 2020
Updated at
7th Apr 2020