Structure Database (LMSD)
Common Name
4'-Hydroxy-3-oxoechinenone
Systematic Name
3,4'-Dihydroxy-2,3-didehydro-β,β-caroten-4-one
Synonyms
3D model of 4'-Hydroxy-3-oxoechinenone
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)
BXSGNHPXESBBDB-ROKXECAJSA-N
InChi (Click to copy)
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,27,36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
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/C2=C(C)C(O)CCC2(C)C)=C(C)C(=O)C=1O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Protosiphon botryoides
(#44656)
Chlorophyceae
(#3166)
Lipids of Protosiphon (Chlorophyta). I. Carotenoids and carotenoid esters of five strains of Protosiphon botryoides (Kütz.) Klebs.,
Z Naturforsch B, 1969
Z Naturforsch B, 1969
Pubmed ID:
4390050
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
2
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
667.89
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
10.70
Molar Refractivity
185.16
Admin
Created at
17th Nov 2021
Updated at
14th Dec 2021