Structure Database (LMSD)

Common Name
Cer(t18:0/27:0(2OH))
Systematic Name
N-(2-hydroxyheptacosanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(2-hydroxyheptacosanoyl)-hydroxysphinganine
  • Cer[AP]
LM ID
LMSP02030069
Status
Active
Exact Mass
Calculate m/z
725.689724
Formula
Abbrev
Abbrev Chains
Cer 18:0;O3/27:0;O


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
YXTAPJXRXKEISQ-GJMRQECBSA-N
InChi (Click to copy)
InChI=1S/C45H91NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-43(49)45(51)46-41(40-47)44(50)42(48)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h41-44,47-50H,3-40H2,1-2H3,(H,46,51)/t41-,42+,43?,44-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)=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 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 839.37
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 13.45
Molar Refractivity 221.75

Admin

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