Structure Database (LMSD)

O O OH OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(t21:0/28:0)
Systematic Name
N-(28-(9Z,12Z-octadecadienoyloxy)-octacosanoyl)-4R-hydroxy-heneicosasphinganine
Synonyms
  • Cer[EOP]
  • N-(28-linoleoyloxy-octacosanoyl)-heneicosaphytosphingosine
  • Cer(t21:0/28:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040156
Formula
C67H129NO6
Exact Mass
Calculate m/z
1043.981989
Sum Composition
ACer 67:2;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)
WYWFRLSKRNZKFD-MDWUVJHASA-N
InChi (Click to copy)
InChI=1S/C67H129NO6/c1-3-5-7-9-11-13-15-17-30-34-38-42-46-50-54-58-64(70)67(73)63(62-69)68-65(71)59-55-51-47-43-39-35-32-28-26-24-22-20-19-21-23-25-27-29-33-37-41-45-49-53-57-61-74-66(72)60-56-52-48-44-40-36-31-18-16-14-12-10-8-6-4-2/h12,14,18,31,63-64,67,69-70,73H,3-11,13,15-17,19-30,32-62H2,1-2H3,(H,68,71)/b14-12-,31-18-/t63-,64+,67-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(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Unpublished data from J. Wray, Univ Manchester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
171120890

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 0
Aromatic Rings 0
Rotatable Bonds 63
Van der Waals Molecular Volume 1220.84
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 21.37
Molar Refractivity 323.45

Admin

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