Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d18:0/23:0)
Systematic Name
N-(tricosanoyl)-sphinganine
Synonyms
  • N-(tricosanoyl)-dihydroceramide
  • Cer[NDS]
LM ID
LMSP02020052
Formula
C41H83NO3
Exact Mass
Calculate m/z
637.637294
Sum Composition
Cer 41:0;O2
Abbrev Chains
Cer 18:0;O2/23:0
Status
Active
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Predict MS/MS spectrum ([M-H]-)

Main

Classification

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

String Representations

InChiKey (Click to copy)
FTSDYFFYZJTACJ-IOLBBIBUSA-N
InChi (Click to copy)
InChI=1S/C41H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,42,45)/t39-,40+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCC)=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

HMDB ID
HMDB0011767
CHEBI ID
187785
PubChem CID
53481049
SwissLipids ID
SLM:000487556

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 752.59
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 13.38
Molar Refractivity 199.48

Reactions

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Reactions graph legend

Admin

Created at
27th Apr 2020
Updated at
28th Apr 2020