Structure Database (LMSD)
Common Name
Ternstroemiaxanthin
Systematic Name
3-Hydroxy-β,psi-caroten-18'-al
Synonyms
3D model of Ternstroemiaxanthin
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
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ternstroemia japonica
(#931930)
Magnoliopsida
(#3398)
The Structure of Ternstroemiaxanthin, a New Aldehydic C40-Carotenoid,
Bull. Chem. Soc. Jpn, 1974
Bull. Chem. Soc. Jpn, 1974
DOI:
10.1246/bcsj.47.885
String Representations
InChiKey (Click to copy)
MLUKPOIWSTVUNY-GOVLNQEPSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-31(2)16-12-24-37(30-41)25-15-23-34(5)21-13-19-32(3)17-10-11-18-33(4)20-14-22-35(6)26-27-39-36(7)28-38(42)29-40(39,8)9/h10-11,13-23,25-27,30,38,42H,12,24,28-29H2,1-9H3/b11-10+,19-13+,20-14+,23-15+,27-26+,32-17+,33-18+,34-21+,35-22+,37-25-
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C=O)/CC/C=C(\C)/C)=C(C)CC1O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
1
Aromatic Rings
Rotatable Bonds
14
Van der Waals Molecular Volume
671.46
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
11.21
Molar Refractivity
185.77
Admin
Created at
17th Nov 2021
Updated at
29th Nov 2021