Structure Database (LMSD)

O O OH H OH O OH NH H
Common Name
omega-linoleoyloxy-Cer(t21:0/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-4R-hydroxy-eicosasphinganine
Synonyms
  • Cer[EOP]
  • N-(31-linoleoyloxy-hentriacontanoyl)-eicosaphytosphingosine
  • Cer(t21:0/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040163
Formula
C70H135NO6
Exact Mass
Calculate m/z
1086.028939
Sum Composition
ACer 70:2;O4
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)
MRRIINBTGYPWIS-KZPPZIIQSA-N
InChi (Click to copy)
InChI=1S/C70H135NO6/c1-3-5-7-9-11-13-15-17-33-37-41-45-49-53-57-61-67(73)70(76)66(65-72)71-68(74)62-58-54-50-46-42-38-35-31-29-27-25-23-21-19-20-22-24-26-28-30-32-36-40-44-48-52-56-60-64-77-69(75)63-59-55-51-47-43-39-34-18-16-14-12-10-8-6-4-2/h12,14,18,34,66-67,70,72-73,76H,3-11,13,15-17,19-33,35-65H2,1-2H3,(H,71,74)/b14-12-,34-18-/t66-,67+,70-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester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
171120893

Calculated Physicochemical Properties

Heavy Atoms 77
Rings 0
Aromatic Rings 0
Rotatable Bonds 66
Van der Waals Molecular Volume 1272.74
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 22.55
Molar Refractivity 337.30

Admin

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