Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d17:1/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-heptadecasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(31-linoleoyloxy-hentriacontanoyl)-heptadecasphing-4E-enine
  • Cer(d17:1/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040035
Formula
C66H125NO5
Exact Mass
Calculate m/z
1011.955774
Sum Composition
ACer 66:3;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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Unpublished data from J. Wray, Univ Manchester

String Representations

InChiKey (Click to copy)
XZCJJBCZAXQMME-JDVTUHKRSA-N
InChi (Click to copy)
InChI=1S/C66H125NO5/c1-3-5-7-9-11-13-15-17-32-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-34-31-29-27-25-23-21-19-18-20-22-24-26-28-30-33-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-16-14-12-10-8-6-4-2/h11,13,17,32,54,58,63-64,68-69H,3-10,12,14-16,18-31,33-53,55-57,59-62H2,1-2H3,(H,67,70)/b13-11-,32-17-,58-54+/t63-,64+/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/CCCCCCCCCCCC

Other Databases

PubChem CID
171120767

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 0
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1192.11
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 21.50
Molar Refractivity 316.84

Admin

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