Structure Database (LMSD)

O O OH OH H O OH NH H
Common Name
omega-linoleoyloxy-Cer(t17:1(6OH)/30:0)
Systematic Name
N-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-6R-hydroxy-heptadecasphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(30-linoleoyloxy-triacontanoyl)-6-hydroxy-heptadecasphing-4E-enine
  • Cer(d17:1(6OH)/30:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040082
Formula
C65H123NO6
Exact Mass
Calculate m/z
1013.935039
Sum Composition
ACer 65:3;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)
VDJJXBLNKUXMIJ-QBMRMXLMSA-N
InChi (Click to copy)
InChI=1S/C65H123NO6/c1-3-5-7-9-11-13-14-15-29-33-36-40-44-48-52-56-65(71)72-59-53-49-45-41-37-34-31-28-26-24-22-20-18-16-17-19-21-23-25-27-30-32-35-39-43-47-51-55-64(70)66-62(60-67)63(69)58-57-61(68)54-50-46-42-38-12-10-8-6-4-2/h11,13,15,29,57-58,61-63,67-69H,3-10,12,14,16-28,30-56,59-60H2,1-2H3,(H,66,70)/b13-11-,29-15-,58-57+/t61-,62+,63-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)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Unpublished data from J. Wray, Univ Manchester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
171120761

Calculated Physicochemical Properties

Heavy Atoms 72
Rings 0
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1183.60
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 20.37
Molar Refractivity 314.12

Admin

Created at
2nd Apr 2020
Updated at
4th May 2020