Structure Database (LMSD)
Common Name
Isorenieratene-3,3'-diol
Systematic Name
phi,phi-Caroten-3,3-diol
Synonyms
3D model of Isorenieratene-3,3'-diol
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)
FWOPDDPAGBEMTG-QISQUURKSA-N
InChi (Click to copy)
InChI=1S/C40H48O2/c1-27(17-13-19-29(3)21-23-37-31(5)25-39(41)35(9)33(37)7)15-11-12-16-28(2)18-14-20-30(4)22-24-38-32(6)26-40(42)36(10)34(38)8/h11-26,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
SMILES (Click to copy)
C1(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/C2C(C)=CC(O)=C(C)C=2C)\C)=C(C)C=C1O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Mycobacterium tuberculosis
(#1773)
Actinomycetia
(#1760)
The Mycobacterium tuberculosis ORF Rv0654 encodes a carotenoid oxygenase mediating central and excentric cleavage of conventional and aromatic carotenoids.,
FEBS J, 2010
FEBS J, 2010
Pubmed ID:
20929460
Brevibacterium linens
(#1703)
Actinomycetia
(#1760)
The pigments of Brevibacterium linens: Aromatic carotenoids,
Phytochemistry, 1983
Phytochemistry, 1983
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
2
Aromatic Rings
2
Rotatable Bonds
10
Van der Waals Molecular Volume
632.02
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
11.13
Molar Refractivity
185.15
Admin
Created at
17th Nov 2021
Updated at
10th Jan 2022