Structure Database (LMSD)

O O OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(d16:1/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-hexadecasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(31-linoleoyloxy-hentriacontanoyl)-hexadecasphing-4E-enine
  • Cer(d16:1/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040040
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)
CRKLUMSRCXFQME-KMNCJOOCSA-N
InChi (Click to copy)
InChI=1S/C65H123NO5/c1-3-5-7-9-11-13-15-16-31-35-39-43-47-51-55-59-65(70)71-60-56-52-48-44-40-36-33-30-28-26-24-22-20-18-17-19-21-23-25-27-29-32-34-38-42-46-50-54-58-64(69)66-62(61-67)63(68)57-53-49-45-41-37-14-12-10-8-6-4-2/h11,13,16,31,53,57,62-63,67-68H,3-10,12,14-15,17-30,32-52,54-56,58-61H2,1-2H3,(H,66,69)/b13-11-,31-16-,57-53+/t62-,63+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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
171120754

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
1st Apr 2020
Updated at
7th Apr 2020