Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d23:0/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-triacosasphinganine
Synonyms
  • Cer[EODS]
  • N-(31-linoleoyloxy-hentriacontanoyl)-triacosasphinganine
  • N-(31-linoleoyloxy-hentriacontanoyl)-triacosadihydrosphingosine
  • Cer(d23:0/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040139
Formula
C72H139NO5
Exact Mass
Calculate m/z
1098.065324
Sum Composition
ACer 72:2;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Unpublished data from J. Wray, Univ Manchester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)
YEGNMPLNDBHNDQ-LZNCOADMSA-N
InChi (Click to copy)
InChI=1S/C72H139NO5/c1-3-5-7-9-11-13-15-17-19-20-33-37-40-44-48-52-56-60-64-70(75)69(68-74)73-71(76)65-61-57-53-49-45-41-38-34-31-29-27-25-23-21-22-24-26-28-30-32-35-39-43-47-51-55-59-63-67-78-72(77)66-62-58-54-50-46-42-36-18-16-14-12-10-8-6-4-2/h12,14,18,36,69-70,74-75H,3-11,13,15-17,19-35,37-68H2,1-2H3,(H,73,76)/b14-12-,36-18-/t69-,70+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)CCCCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120869

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 0
Aromatic Rings 0
Rotatable Bonds 68
Van der Waals Molecular Volume 1298.55
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 24.07
Molar Refractivity 344.63

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Created at
6th Apr 2020
Updated at
7th Apr 2020