Structure Database (LMSD)

OH H N H OH O OH H
Common Name
Cer(t18:1(6OH)/31:0)
Systematic Name
N-(hentriacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(hentriacontanoyl)-hydroxyceramide
  • Cer[NH]
LM ID
LMSP02010132
Formula
C49H97NO4
Exact Mass
Calculate m/z
763.741759
Sum Composition
Cer 49:1;O3
Abbrev Chains
Cer 18:1;O3/31:0
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)
HIOLTAZCTHTGBE-HHQBMPFCSA-N
InChi (Click to copy)
InChI=1S/C49H97NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-49(54)50-47(45-51)48(53)44-43-46(52)41-39-37-35-33-14-12-10-8-6-4-2/h43-44,46-48,51-53H,3-42,45H2,1-2H3,(H,50,54)/b44-43+/t46-,47+,48-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=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
171119580

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 897.14
Topological Polar Surface Area 89.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 15.53
Molar Refractivity 238.22

Admin

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