Structure Database (LMSD)

Common Name
Cer(d18:1/25:0)
Systematic Name
N-(pentacosanoyl)-sphing-4-enine
Synonyms
  • N-(pentacosanoyl)-ceramide
  • N-(pentacosanoyl)-ceramide
  • Cer[NS]
LM ID
LMSP02010013
Formula
C43H85NO3
Exact Mass
Calculate m/z
663.652944
Sum Composition
Cer 43:1;O2
Abbrev Chains
Cer 18:1;O2/25:0
Status
Active
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Predict MS/MS spectrum ([M-H]-)

Classification

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

Reactions

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Reactions graph legend

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

String Representations

InChiKey (Click to copy)
QHPYSHVSWAOLHS-PVNBSDFKSA-N
InChi (Click to copy)
InChI=1S/C43H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h36,38,41-42,45-46H,3-35,37,39-40H2,1-2H3,(H,44,47)/b38-36+/t41-,42+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

HMDB ID
HMDB0004957
CHEBI ID
134548
PubChem CID
9547202

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 784.55
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 13.93
Molar Refractivity 208.62

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Updated at
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