Structure Database (LMSD)

OH HO H N H OH O OH H
Common Name
Cer(t18:1(6OH)/32:0(32OH))
Systematic Name
N-(32-hydroxy-dotriacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(32-hydroxy-dotriacontanoyl)-hydroxyceramide
  • N-(omega-hydroxy-dotriacontanoyl)-hydroxyceramide
  • Cer[OH]
LM ID
LMSP02010115
Formula
C50H99NO5
Exact Mass
Calculate m/z
793.752324
Sum Composition
Cer 50:1;O4
Abbrev Chains
Cer 18:1;O3/32:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acylsphingosines (ceramides) [SP0201]

String Representations

InChiKey (Click to copy)
JTTVEHNUBXWZAN-PHIVUJTNSA-N
InChi (Click to copy)
InChI=1S/C50H99NO5/c1-2-3-4-5-6-7-29-32-35-38-41-47(54)43-44-49(55)48(46-53)51-50(56)42-39-36-33-30-27-25-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-26-28-31-34-37-40-45-52/h43-44,47-49,52-55H,2-42,45-46H2,1H3,(H,51,56)/b44-43+/t47-,48+,49-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

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
171119499

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 923.23
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 15.18
Molar Refractivity 244.74

Admin

Created at
24th Apr 2020
Updated at
1st May 2020