Structure Database (LMSD)

Common Name
Cer(t18:1(6OH)/33:0)
Systematic Name
N-(tritriacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(tritriacontanoyl)-hydroxyceramide
  • Cer[NH]
LM ID
LMSP02010134
Formula
C51H101NO4
Exact Mass
Calculate m/z
791.773059
Sum Composition
Cer 51:1;O3
Abbrev Chains
Cer 18:1;O3/33:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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)
TZIFDGFUBOJKSA-SKVACYPRSA-N
InChi (Click to copy)
InChI=1S/C51H101NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-51(56)52-49(47-53)50(55)46-45-48(54)43-41-39-37-35-14-12-10-8-6-4-2/h45-46,48-50,53-55H,3-44,47H2,1-2H3,(H,52,56)/b46-45+/t48-,49+,50-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

Other Databases

PubChem CID
171119582

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 931.74
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 16.31
Molar Refractivity 247.46

Admin

Created at
28th Apr 2020
Updated at
1st May 2020