Structure Database (LMSD)

Common Name
omega-linoleoyloxy-Cer(d16:1/29:0)
Systematic Name
N-(29-(9Z,12Z-octadecadienoyloxy)-nonacosanoyl)-hexadecasphing-4E-enine
Synonyms
  • Cer[EOS]
  • N-(29-linoleoyloxy-nonacosanoyl)-hexadecasphing-4E-enine
  • Cer(d16:1/29:0
  • 18:2(9Z,12Z))
LM ID
LMSP02040042
Status
Active
Exact Mass
Calculate m/z
969.908824
Formula
Abbrev


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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
WMPSJRHOJUZMTC-JZERMJNCSA-N
InChi (Click to copy)
InChI=1S/C63H119NO5/c1-3-5-7-9-11-13-15-16-29-33-37-41-45-49-53-57-63(68)69-58-54-50-46-42-38-34-31-28-26-24-22-20-18-17-19-21-23-25-27-30-32-36-40-44-48-52-56-62(67)64-60(59-65)61(66)55-51-47-43-39-35-14-12-10-8-6-4-2/h11,13,16,29,51,55,60-61,65-66H,3-10,12,14-15,17-28,30-50,52-54,56-59H2,1-2H3,(H,64,67)/b13-11-,29-16-,55-51+/t60-,61+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(CCCCCCC/C=C\C/C=C\CCCCC)=O)=O)[C@]([H])(O)/C=C/CCCCCCCCCCC

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Unpublished data from J. Wray, Univ Manchester

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

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