Structure Database (LMSD)

Common Name
Cer(t18:0/31:0)
Systematic Name
N-(hentriacontanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(hentriacontanoyl)-phytoceramide
  • Cer[NP]
LM ID
LMSP02030062
Status
Active
Exact Mass
Calculate m/z
765.757409
Formula
Abbrev
Abbrev Chains
Cer 18:0;O3/31:0



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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)
QIUJEFANMZZFKS-JLPJUISDSA-N
InChi (Click to copy)
InChI=1S/C49H99NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-48(53)50-46(45-51)49(54)47(52)43-41-39-37-35-33-16-14-12-10-8-6-4-2/h46-47,49,51-52,54H,3-45H2,1-2H3,(H,50,53)/t46-,47+,49-/m0/s1
SMILES (Click to copy)
OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[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

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 899.78
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 15.75
Molar Refractivity 238.32

Admin

Created at
28th Apr 2020
Updated at
28th Apr 2020