Structure Database (LMSD)

O O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(d21:1/26:0)
Systematic Name
N-(26-(9Z,12Z-octadecadienoyloxy)-hexacosanoyl)-heneicosasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(26-linoleoyloxy-hexacosanoyl)-heneicosasphing-4E-enine
  • Cer(d21:1/26:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040059
Formula
C65H123NO5
Exact Mass
Calculate m/z
997.940124
Sum Composition
ACer 65:3;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)
GJVCAOKCTJKTTQ-TZTFCGJFSA-N
InChi (Click to copy)
InChI=1S/C65H123NO5/c1-3-5-7-9-11-13-15-17-19-30-33-37-41-45-49-53-57-63(68)62(61-67)66-64(69)58-54-50-46-42-38-34-31-27-25-23-21-20-22-24-26-28-32-36-40-44-48-52-56-60-71-65(70)59-55-51-47-43-39-35-29-18-16-14-12-10-8-6-4-2/h12,14,18,29,53,57,62-63,67-68H,3-11,13,15-17,19-28,30-52,54-56,58-61H2,1-2H3,(H,66,69)/b14-12-,29-18-,57-53+/t62-,63+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/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Unpublished data from J. Wray, Univ Manchester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
171120842

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 0
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1174.81
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 21.11
Molar Refractivity 312.22

Admin

Created at
2nd Apr 2020
Updated at
7th Apr 2020