Structure Database (LMSD)

Common Name
Cer(t18:0/33:0(2OH))
Systematic Name
N-(2-hydroxytritriacontanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(2-hydroxytritriacontanoyl)-hydroxysphinganine
  • Cer[AP]
LM ID
LMSP02030075
Formula
C51H103NO5
Exact Mass
Calculate m/z
809.783624
Sum Composition
Cer 51:0;O4
Abbrev Chains
Cer 18:0;O3/33:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

String Representations

InChiKey (Click to copy)
BZQYZHUSNGVTRR-XKBJISKMSA-N
InChi (Click to copy)
InChI=1S/C51H103NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-45-49(55)51(57)52-47(46-53)50(56)48(54)44-42-40-38-36-34-16-14-12-10-8-6-4-2/h47-50,53-56H,3-46H2,1-2H3,(H,52,57)/t47-,48+,49?,50-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
171119541

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 943.17
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 15.79
Molar Refractivity 249.45

Admin

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