Structure Database (LMSD)

O O OH OH H O OH N H H
Common Name
omega-linoleoyloxy-Cer(t17:1(6OH)/28:0)
Systematic Name
N-(28-(9Z,12Z-octadecadienoyloxy)-octacosanoyl)-6R-hydroxy-heptadecasphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(28-linoleoyloxy-octacosanoyl)-6-hydroxy-heptadecasphing-4E-enine
  • Cer(d17:1(6OH)/28:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040084
Formula
C63H119NO6
Exact Mass
Calculate m/z
985.903739
Sum Composition
ACer 63:3;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)
JMRHPRGIOZCQRS-YZNCCUNVSA-N
InChi (Click to copy)
InChI=1S/C63H119NO6/c1-3-5-7-9-11-13-14-15-27-31-34-38-42-46-50-54-63(69)70-57-51-47-43-39-35-32-29-26-24-22-20-18-16-17-19-21-23-25-28-30-33-37-41-45-49-53-62(68)64-60(58-65)61(67)56-55-59(66)52-48-44-40-36-12-10-8-6-4-2/h11,13,15,27,55-56,59-61,65-67H,3-10,12,14,16-26,28-54,57-58H2,1-2H3,(H,64,68)/b13-11-,27-15-,56-55+/t59-,60+,61-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(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Unpublished data from J. Wray, Univ Manchester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
171120759

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 0
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1149.00
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 19.59
Molar Refractivity 304.89

Admin

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