Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t22:1(6OH)/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-6R-hydroxy-docosasphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(29-linoleoyloxy-nonacosanoyl)-6-hydroxy-docosasphing-4E-enine
  • Cer(d22:1(6OH)/29:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040100
Formula
C69H131NO6
Exact Mass
Calculate m/z
1069.997639
Sum Composition
ACer 69:3;O4
Status
Active
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Unpublished data from J. Wray, Univ Manchester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)
KKRKMXWKYVZMJJ-YPWQFWTISA-N
InChi (Click to copy)
InChI=1S/C69H131NO6/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-69(75)76-63-57-53-49-45-41-37-33-30-28-26-24-22-20-19-21-23-25-27-29-32-35-39-43-47-51-55-59-68(74)70-66(64-71)67(73)62-61-65(72)58-54-50-46-42-38-34-18-16-14-12-10-8-6-4-2/h11,13,17,31,61-62,65-67,71-73H,3-10,12,14-16,18-30,32-60,63-64H2,1-2H3,(H,70,74)/b13-11-,31-17-,62-61+/t65-,66+,67-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120856

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 0
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1252.80
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 21.93
Molar Refractivity 332.59

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Created at
3rd Apr 2020
Updated at
4th May 2020