Structure Database (LMSD)

H NH OH O OH H
Common Name
Cer(d18:0/29:0)
Systematic Name
N-(nonacosanoyl)-sphinganine
Synonyms
  • N-(nonacosanoyl)-dihydroceramide
  • Cer[NDS]
LM ID
LMSP02020055
Formula
C47H95NO3
Exact Mass
Calculate m/z
721.731194
Sum Composition
Cer 47:0;O2
Abbrev Chains
Cer 18:0;O2/29:0
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-acylsphinganines (dihydroceramides) [SP0202]

String Representations

InChiKey (Click to copy)
WIFUILRDEKBIPV-CRCOQUFZSA-N
InChi (Click to copy)
InChI=1S/C47H95NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-47(51)48-45(44-49)46(50)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h45-46,49-50H,3-44H2,1-2H3,(H,48,51)/t45-,46+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=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
145714776

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 856.39
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 15.72
Molar Refractivity 227.18

Reactions

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Reactions graph legend

Admin

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