Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t22:0/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-4R-hydroxy-docosasphinganine
Synonyms
  • Cer[EOP]
  • N-(31-linoleoyloxy-hentriacontanoyl)-docosaphytosphingosine
  • Cer(t22:0/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040162
Formula
C71H137NO6
Exact Mass
Calculate m/z
1100.044589
Sum Composition
ACer 71:2;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Unpublished data from J. Wray, Univ Manchester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)
NPMUYHIYHVXTDC-VZMNLQQRSA-N
InChi (Click to copy)
InChI=1S/C71H137NO6/c1-3-5-7-9-11-13-15-17-19-35-38-42-46-50-54-58-62-68(74)71(77)67(66-73)72-69(75)63-59-55-51-47-43-39-36-32-30-28-26-24-22-20-21-23-25-27-29-31-33-37-41-45-49-53-57-61-65-78-70(76)64-60-56-52-48-44-40-34-18-16-14-12-10-8-6-4-2/h12,14,18,34,67-68,71,73-74,77H,3-11,13,15-17,19-33,35-66H2,1-2H3,(H,72,75)/b14-12-,34-18-/t67-,68+,71-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCCCC

Other Databases

PubChem CID
171120898

Calculated Physicochemical Properties

Heavy Atoms 78
Rings 0
Aromatic Rings 0
Rotatable Bonds 67
Van der Waals Molecular Volume 1290.04
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 22.94
Molar Refractivity 341.92

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