Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t18:0/28:0)
Systematic Name
N-(28-(9Z,12Z-octadecadienoyloxy)-octacosanoyl)-4R-hydroxysphinganine
Synonyms
  • Cer[EOP]
  • N-(28-linoleoyloxy-octacosanoyl)-phytosphingosine
  • Cer(t18:0/28:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040144
Formula
C64H123NO6
Exact Mass
Calculate m/z
1001.935039
Sum Composition
ACer 64:2;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Unpublished data from J. Wray, Univ Manchester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)
CDYCXDKFAPFZHJ-IFNYYFCUSA-N
InChi (Click to copy)
InChI=1S/C64H123NO6/c1-3-5-7-9-11-13-15-17-29-33-37-41-45-49-53-57-63(69)71-58-54-50-46-42-38-34-31-28-26-24-22-20-18-19-21-23-25-27-30-32-36-40-44-48-52-56-62(68)65-60(59-66)64(70)61(67)55-51-47-43-39-35-16-14-12-10-8-6-4-2/h11,13,17,29,60-61,64,66-67,70H,3-10,12,14-16,18-28,30-59H2,1-2H3,(H,65,68)/b13-11-,29-17-/t60-,61+,64-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
153435733

Calculated Physicochemical Properties

Heavy Atoms 71
Rings 0
Aromatic Rings 0
Rotatable Bonds 60
Van der Waals Molecular Volume 1168.94
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 20.20
Molar Refractivity 309.60

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