Structure Database (LMSD)

Common Name
Cer(t18:0/31:0(2OH))
Systematic Name
N-(2-hydroxyhentriacontanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(2-hydroxyhentriacontanoyl)-hydroxysphinganine
  • Cer[AP]
LM ID
LMSP02030073
Status
Active
Exact Mass
Calculate m/z
781.752324
Formula
C49H99NO5
Abbrev
Cer 49:0;O4
Abbrev Chains
Cer 18:0;O3/31:0;O
Show lipids differing only in stereochemistry/bond geometry
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Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

String Representations

InChiKey (Click to copy)
JHDNFNUICHAONB-YKHQHKJGSA-N
InChi (Click to copy)
InChI=1S/C49H99NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(53)49(55)50-45(44-51)48(54)46(52)42-40-38-36-34-32-16-14-12-10-8-6-4-2/h45-48,51-54H,3-44H2,1-2H3,(H,50,55)/t45-,46+,47?,48-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

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

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 908.57
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 15.01
Molar Refractivity 240.22

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Created at
7th May 2020
Updated at
7th May 2020