Structure Database (LMSD)

OH H NH OH O OH H
Common Name
Cer(d18:0/25:0(2OH))
Systematic Name
N-(2-hydroxypentacosanoyl)-sphinganine
Synonyms
  • Cer[ADS]
LM ID
LMSP02020059
Formula
C43H87NO4
Exact Mass
Calculate m/z
681.663509
Sum Composition
Cer 43:0;O3
Abbrev Chains
Cer 18:0;O2/25:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphinganines (dihydroceramides) [SP0202]

String Representations

InChiKey (Click to copy)
RZXBDCUYHFVVOW-ZQABLXSNSA-N
InChi (Click to copy)
InChI=1S/C43H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(47)43(48)44-40(39-45)41(46)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-42,45-47H,3-39H2,1-2H3,(H,44,48)/t40-,41+,42?/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCCCCCCCCCCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Comparative profiling and comprehensive quantification of stratum corneum ceramides in humans and mice by LC/MS/MS.,
J Lipid Res, 2020
Pubmed ID: 32265320

Other Databases

PubChem CID
170583341

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 795.98
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 13.41
Molar Refractivity 210.62

Reactions

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ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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Reactions graph legend

Admin

Created at
18th May 2020
Updated at
18th May 2020