Structure Database (LMSD)

Common Name
Cer(t18:0/32:0(2OH))
Systematic Name
N-(2-hydroxydotriacontanoyl)-4R-hydroxysphinganine
Synonyms
  • N-(2-hydroxydotriacontanoyl)-hydroxysphinganine
  • Cer[AP]
LM ID
LMSP02030074
Formula
C50H101NO5
Exact Mass
Calculate m/z
795.767974
Sum Composition
Cer 50:0;O4
Abbrev Chains
Cer 18:0;O3/32:0;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)
FQGSUSOKPJGOOD-GMENNFPBSA-N
InChi (Click to copy)
InChI=1S/C50H101NO5/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(54)50(56)51-46(45-52)49(55)47(53)43-41-39-37-35-33-16-14-12-10-8-6-4-2/h46-49,52-55H,3-45H2,1-2H3,(H,51,56)/t46-,47+,48?,49-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC

Other Databases

PubChem CID
171119539

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 925.87
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 15.40
Molar Refractivity 244.84

Admin

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