Structure Database (LMSD)

H H NH OH O OH
Common Name
Cer(d18:0/21:0)
Systematic Name
N-(heneicosanoyl)-sphinganine
Synonyms
  • N-(heneicosanoyl)-dihydroceramide
  • Cer[NDS]
LM ID
LMSP02020053
Formula
C39H79NO3
Exact Mass
Calculate m/z
609.605994
Sum Composition
Cer 39:0;O2
Abbrev Chains
Cer 18:0;O2/21:0
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)
UENBFMKLOLVHJY-QPPIDDCLSA-N
InChi (Click to copy)
InChI=1S/C39H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-39(43)40-37(36-41)38(42)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,40,43)/t37-,38+/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCC)=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
87792472
SwissLipids ID
SLM:000395571

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 0
Aromatic Rings 0
Rotatable Bonds 36
Van der Waals Molecular Volume 717.99
Topological Polar Surface Area 69.56
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 12.60
Molar Refractivity 190.25

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
27th Apr 2020
Updated at
27th Apr 2020