Structure Database (LMSD)
Common Name
2,3-Dihydroxyechinenone
Systematic Name
(2,3-trans)-2,3-Dihydroxy-β,β-caroten-4-one
Synonyms
3D model of 2,3-Dihydroxyechinenone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ATZSDDALXBKOQD-OAFLIELJSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-28(18-13-20-30(3)23-25-34-32(5)22-15-27-39(34,7)8)16-11-12-17-29(2)19-14-21-31(4)24-26-35-33(6)36(41)37(42)38(43)40(35,9)10/h11-14,16-21,23-26,37-38,42-43H,15,22,27H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,28-16+,29-17+,30-20+,31-21+
SMILES (Click to copy)
C1(O)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/C2=C(C)CCCC2(C)C)=C(C)C(=O)C1O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Bradyrhizobium lupini
(#136996)
Alphaproteobacteria
(#28211)
Carotenoids of Rhizobia. IV. Isolation and structure elucidation of the carotenoids of a mutant of Rhizobium lupini,
Helc Chim Acta, 1979
Helc Chim Acta, 1979
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
2
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
670.53
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
10.30
Molar Refractivity
185.59
Admin
Created at
17th Nov 2021
Updated at
14th Dec 2021