Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d18:1/26:0)
Systematic Name
N-(hexacosanoyl)-sphing-4-enine
Synonyms
  • C26 Cer
  • N-(hexacosanoyl)-ceramide
  • N-(hexacosanoyl)-ceramide
  • Cer[NS]
LM ID
LMSP02010011
Formula
C44H87NO3
Exact Mass
Calculate m/z
677.668594
Sum Composition
Cer 44:1;O2
Abbrev Chains
Cer 18:1;O2/26:0
Status
Active
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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)
CJROVRTUSFQVMR-GVOPMEMSSA-N
InChi (Click to copy)
InChI=1S/C44H87NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46-47H,3-36,38,40-41H2,1-2H3,(H,45,48)/b39-37+/t42-,43+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

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
Mus musculus (#10090)
Mammalia (#40674)
Subcellular organelle lipidomics in TLR-4-activated macrophages.,
J Lipid Res, 2010
Pubmed ID: 20574076

Other Databases

HMDB ID
HMDB0004955
CHEBI ID
72968
PubChem CID
5283570
SwissLipids ID
SLM:000395711

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 801.85
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 14.32
Molar Refractivity 213.24

Reactions

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Reactions graph legend

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Created at
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Updated at
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