Structure Database (LMSD)

H H NH OH O OH
Common Name
Cer(d18:2/18:1)
Systematic Name
N-(9Z-octadecenoyl)-4E,14Z-sphingadienine
Synonyms
  • Cer[NS]
LM ID
LMSP02010025
Formula
C36H67NO3
Exact Mass
Calculate m/z
561.512094
Sum Composition
Cer 36:3;O2
Abbrev Chains
Cer 18:2;O2/18:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry
Predict MS/MS spectrum ([M-H]-)

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
LEFOTTLPBREMDN-UBZMXJSBSA-N
InChi (Click to copy)
InChI=1S/C36H67NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h8,10,17-18,29,31,34-35,38-39H,3-7,9,11-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b10-8-,18-17-,31-29+/t34-,35+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCC/C=C\CCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Lipidomics reveals a remarkable diversity of lipids in human plasma,
J Lipid Res, 2010
Pubmed ID: 20671299

Other Databases

CHEBI ID
188302
PubChem CID
52931119

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 0
Aromatic Rings 0
Rotatable Bonds 30
Van der Waals Molecular Volume 658.17
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 10.75
Molar Refractivity 176.11

Reactions

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Reactions graph legend

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Created at
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Updated at
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