Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(t19:1(6OH)/31:0)
Systematic Name
N-(31-(9Z,12Z-octadecadienoyloxy)-hentriacontanoyl)-6R-hydroxy-nonadecasphing-4E-enine
Synonyms
  • Cer[EOH]
  • N-(31-linoleoyloxy-hentriacontanoyl)-6-hydroxy-nonadecasphing-4E-enine
  • Cer(d19:1(6OH)/31:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040087
Formula
C68H129NO6
Exact Mass
Calculate m/z
1055.981989
Sum Composition
ACer 68:3;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Unpublished data from J. Wray, Univ Manchester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)
BXMRJFGLJVQAMU-PDGWUBILSA-N
InChi (Click to copy)
InChI=1S/C68H129NO6/c1-3-5-7-9-11-13-15-16-31-35-39-43-47-51-55-59-68(74)75-62-56-52-48-44-40-36-33-30-28-26-24-22-20-18-17-19-21-23-25-27-29-32-34-38-42-46-50-54-58-67(73)69-65(63-70)66(72)61-60-64(71)57-53-49-45-41-37-14-12-10-8-6-4-2/h11,13,16,31,60-61,64-66,70-72H,3-10,12,14-15,17-30,32-59,62-63H2,1-2H3,(H,69,73)/b13-11-,31-16-,61-60+/t64-,65+,66-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCCC

Other Databases

PubChem CID
171120802

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 0
Aromatic Rings 0
Rotatable Bonds 63
Van der Waals Molecular Volume 1235.50
Topological Polar Surface Area 116.09
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 21.54
Molar Refractivity 327.97

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Created at
3rd Apr 2020
Updated at
4th May 2020