Structure Database (LMSD)

OH O H NH OH OH H OH
Common Name
Cer(t18:1(12E)/24:0(2OH[R]))
Systematic Name
N-(2R-hydroytetracosanoyl)-4R-hydroxy-12E-sphingenine
Synonyms
  • Benjaminamide
LM ID
LMSP02030081
Formula
C42H83NO5
Exact Mass
Calculate m/z
681.627124
Sum Composition
Cer 42:1;O4
Abbrev Chains
Cer 18:1;O3/24:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Ceramides [SP02]
N-acyl-4-hydroxysphinganines (phytoceramides) [SP0203]

String Representations

InChiKey (Click to copy)
SOZSUYGVBDXLLZ-HSMPPUOJSA-N
InChi (Click to copy)
InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,38-41,44-47H,3-11,13,15-37H2,1-2H3,(H,43,48)/b14-12+/t38-,39+,40+,41-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCC/C=C/CCCCC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ficus benjamina (#182105)
Magnoliopsida (#3398)
A New Ceramide Isolated from Ficus lutea Vahl (Moraceae).,
Acta Chim Slov, 2011
Pubmed ID: 24061947

Other Databases

CHEBI ID
69751
PubChem CID
56662789

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 784.83
Topological Polar Surface Area 110.02
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 12.06
Molar Refractivity 207.81

Admin

Created at
30th Jul 2020
Updated at
8th Feb 2021