Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d17:1(6OH)/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-6-hydroxy-heptadecasphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(29-linoleoyloxy-nonacosanoyl)-6-hydroxy-heptadecasphing-4E-enine
  • Cer(d17:1(6OH)/29:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040083
Formula
C64H121NO6
Exact Mass
Calculate m/z
999.919389
Sum Composition
ACer 64:3;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Unpublished data from J. Wray, Univ Manchester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)
UYZUHDPYFUSENR-GGTAXDPYSA-N
InChi (Click to copy)
InChI=1S/C64H121NO6/c1-3-5-7-9-11-13-14-15-28-32-35-39-43-47-51-55-64(70)71-58-52-48-44-40-36-33-30-27-25-23-21-19-17-16-18-20-22-24-26-29-31-34-38-42-46-50-54-63(69)65-61(59-66)62(68)57-56-60(67)53-49-45-41-37-12-10-8-6-4-2/h11,13,15,28,56-57,60-62,66-68H,3-10,12,14,16-27,29-55,58-59H2,1-2H3,(H,65,69)/b13-11-,28-15-,57-56+/t60?,61-,62+/m0/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(O)CCCCCCCCCCC

Other Databases

PubChem CID
171120760

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 0
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1166.30
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 19.98
Molar Refractivity 309.51

Admin

Created at
2nd Apr 2020
Updated at
7th Apr 2020