Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t17:1(6OH)/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-6R-hydroxy-heptadecasphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(31-linoleoyloxy-hentriacontanoyl)-6-hydroxy-heptadecasphing-4E-enine
  • Cer(d17:1(6OH)/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040081
Formula
C66H125NO6
Exact Mass
Calculate m/z
1027.950689
Sum Composition
ACer 66:3;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Unpublished data from J. Wray, Univ Manchester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)
XMGKFKOSEOSXKU-GDTDZSIDSA-N
InChi (Click to copy)
InChI=1S/C66H125NO6/c1-3-5-7-9-11-13-14-15-30-34-37-41-45-49-53-57-66(72)73-60-54-50-46-42-38-35-32-29-27-25-23-21-19-17-16-18-20-22-24-26-28-31-33-36-40-44-48-52-56-65(71)67-63(61-68)64(70)59-58-62(69)55-51-47-43-39-12-10-8-6-4-2/h11,13,15,30,58-59,62-64,68-70H,3-10,12,14,16-29,31-57,60-61H2,1-2H3,(H,67,71)/b13-11-,30-15-,59-58+/t62-,63+,64-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCC

Other Databases

PubChem CID
171120762

Calculated Physicochemical Properties

Heavy Atoms 73
Rings 0
Aromatic Rings 0
Rotatable Bonds 61
Van der Waals Molecular Volume 1200.90
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 20.76
Molar Refractivity 318.74

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