Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d18:1/27:0)
Systematic Name
N-(27-(9Z,12Z-octadecadienoyloxy)-heptacosanoyl)-sphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(27-linoleoyloxy-heptacosanoyl)-sphing-4E-enine
  • Cer(d18:1/27:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040031
Formula
C63H119NO5
Exact Mass
Calculate m/z
969.908824
Sum Composition
ACer 63:3;O3
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Unpublished data from J. Wray, Univ Manchester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)
KITIETUYIZTKGE-ZSXLHHABSA-N
InChi (Click to copy)
InChI=1S/C63H119NO5/c1-3-5-7-9-11-13-15-17-28-33-37-41-45-49-53-57-63(68)69-58-54-50-46-42-38-34-30-27-25-23-21-19-18-20-22-24-26-29-32-36-40-44-48-52-56-62(67)64-60(59-65)61(66)55-51-47-43-39-35-31-16-14-12-10-8-6-4-2/h11,13,17,28,51,55,60-61,65-66H,3-10,12,14-16,18-27,29-50,52-54,56-59H2,1-2H3,(H,64,67)/b13-11-,28-17-,55-51+/t60-,61+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
124141958

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 0
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1140.21
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 20.33
Molar Refractivity 302.99

Admin

Created at
1st Apr 2020
Updated at
7th Apr 2020