Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t20:0/30:0)
Systematic Name
N-(30-(9Z,12Z-octadecadienoyloxy)-triacontanoyl)-4R-hydroxy-eicosasphinganine
Synonyms
  • Cer[EOP]
  • N-(30-linoleoyloxy-triacontanoyl)-eicosaphytosphingosine
  • Cer(t20:0/30:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040153
Formula
C68H131NO6
Exact Mass
Calculate m/z
1057.997639
Sum Composition
ACer 68:2;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Unpublished data from J. Wray, Univ Manchester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)
DQTZAVCFKKGEHW-KTDXQBEXSA-N
InChi (Click to copy)
InChI=1S/C68H131NO6/c1-3-5-7-9-11-13-15-17-32-37-41-45-49-53-57-61-67(73)75-62-58-54-50-46-42-38-34-31-29-27-25-23-21-19-20-22-24-26-28-30-33-36-40-44-48-52-56-60-66(72)69-64(63-70)68(74)65(71)59-55-51-47-43-39-35-18-16-14-12-10-8-6-4-2/h11,13,17,32,64-65,68,70-71,74H,3-10,12,14-16,18-31,33-63H2,1-2H3,(H,69,72)/b13-11-,32-17-/t64-,65+,68-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120887

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 0
Aromatic Rings 0
Rotatable Bonds 64
Van der Waals Molecular Volume 1238.14
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 21.76
Molar Refractivity 328.07

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Created at
7th Apr 2020
Updated at
7th Apr 2020