Structure Database (LMSD)

OH OH H N H OH O OH H
Common Name
Cer(t18:1(6OH)/30:0(2OH))
Systematic Name
N-(2-hydroxytriacontanoyl)-6R-hydroxy-sphing-4E-enine
Synonyms
  • N-(2-hydroxytriacontanoyl)-hydroxyceramide
  • Cer[AH]
LM ID
LMSP02010183
Formula
C48H95NO5
Exact Mass
Calculate m/z
765.721024
Sum Composition
Cer 48:1;O4
Abbrev Chains
Cer 18:1;O3/30:0;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)
MCBDEHPVWLYBDB-PQSWDWSTSA-N
InChi (Click to copy)
InChI=1S/C48H95NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-47(53)48(54)49-45(43-50)46(52)42-41-44(51)39-37-35-33-31-14-12-10-8-6-4-2/h41-42,44-47,50-53H,3-40,43H2,1-2H3,(H,49,54)/b42-41+/t44-,45+,46-,47?/m1/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=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
171119578

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 888.63
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 14.40
Molar Refractivity 235.51

Admin

Created at
6th May 2020
Updated at
6th May 2020