Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d19:1/33:0)
Systematic Name
N-(33-(9Z,12Z-octadecadienoyloxy)-tritriacontanoyl)-nonadecasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(33-linoleoyloxy-tritriacontanoyl)-nonadecasphing-4E-enine
  • Cer(d19:1/33:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040048
Formula
C70H133NO5
Exact Mass
Calculate m/z
1068.018374
Sum Composition
ACer 70:3;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Unpublished data from J. Wray, Univ Manchester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)
MWSKOBZAKVJRJX-JXLLLHLCSA-N
InChi (Click to copy)
InChI=1S/C70H133NO5/c1-3-5-7-9-11-13-15-17-35-40-44-48-52-56-60-64-70(75)76-65-61-57-53-49-45-41-37-34-32-30-28-26-24-22-20-19-21-23-25-27-29-31-33-36-39-43-47-51-55-59-63-69(74)71-67(66-72)68(73)62-58-54-50-46-42-38-18-16-14-12-10-8-6-4-2/h11,13,17,35,58,62,67-68,72-73H,3-10,12,14-16,18-34,36-57,59-61,63-66H2,1-2H3,(H,71,74)/b13-11-,35-17-,62-58+/t67-,68+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCC

Other Databases

PubChem CID
171120809

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 0
Aromatic Rings 0
Rotatable Bonds 65
Van der Waals Molecular Volume 1261.31
Topological Polar Surface Area 95.86
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 23.06
Molar Refractivity 335.31

Admin

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