Structure Database (LMSD)
Common Name
Terminaliamide
Systematic Name
N-(2R-hydroxy-6E-nonadecenoyl)-4R-hydroxy-tricosasphinganine
Synonyms
- Cer(t23:0/19:1(6E)(2OH[R]))
- 2-hydroxy-N-[(1-(hydroxymethyl)-2,3-dihydroxy-docosanyl)-6E-nonadecenamide
LM ID
LMSP02030092
Formula
Exact Mass
Calculate m/z
681.627124
Sum Composition
Abbrev Chains
Cer 23:0;O3/19:1;O
Status
Active
3D model of Terminaliamide
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
String Representations
InChiKey (Click to copy)
GHKBMJXKASRFHU-RKVLOEGHSA-N
InChi (Click to copy)
InChI=1S/C42H83NO5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-39(45)41(47)38(37-44)43-42(48)40(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h28,30,38-41,44-47H,3-27,29,31-37H2,1-2H3,(H,43,48)/b30-28+/t38-,39+,40+,41-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC([C@H](O)CCC/C=C/CCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
Aromatic Rings
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
13th Feb 2023
Updated at
13th Feb 2023