Structure Database (LMSD)

Common Name
Cer(t18:1(6OH)/31:0(31OH))
Systematic Name
N-(31-hydroxy-hentriacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(31-hydroxy-hentriacontanoyl)-hydroxyceramide
  • N-(omega-hydroxy-hentriacontanoyl)-hydroxyceramide
  • Cer[OH]
LM ID
LMSP02010114
Formula
C49H97NO5
Exact Mass
Calculate m/z
779.736674
Sum Composition
Cer 49:1;O4
Abbrev Chains
Cer 18:1;O3/31:0;O
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)
SDKVLHKGUSNDCF-CTWMQXDZSA-N
InChi (Click to copy)
InChI=1S/C49H97NO5/c1-2-3-4-5-6-7-28-31-34-37-40-46(53)42-43-48(54)47(45-52)50-49(55)41-38-35-32-29-26-24-22-20-18-16-14-12-10-8-9-11-13-15-17-19-21-23-25-27-30-33-36-39-44-51/h42-43,46-48,51-54H,2-41,44-45H2,1H3,(H,50,55)/b43-42+/t46-,47+,48-/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO)=O)[C@]([H])(O)/C=C/[C@H](O)CCCCCCCCCCCC

Other Databases

PubChem CID
171119498

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 905.93
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 14.79
Molar Refractivity 240.13

Admin

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