Structure Database (LMSD)
Common Name
7,8-Didehydroisorenieratene
Systematic Name
7,8-Didehydro-phi,phi-carotene
Synonyms
3D model of 7,8-Didehydroisorenieratene
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
Halichondria japonica
(#6062)
Demospongiae
(#6042)
Two Natural Acetylenic Aromatic Carotenoids,
Bull Chem Soc Japan, 1973
Bull Chem Soc Japan, 1973
DOI:
10.1246/bcsj.46.1884
String Representations
InChiKey (Click to copy)
MUZFPVKGPJJKLE-AXIWXHPASA-N
InChi (Click to copy)
InChI=1S/C40H46/c1-29(17-13-19-31(3)21-27-39-35(7)25-23-33(5)37(39)9)15-11-12-16-30(2)18-14-20-32(4)22-28-40-36(8)26-24-34(6)38(40)10/h11-21,23-27H,1-10H3/b12-11+,17-13+,18-14+,27-21+,29-15+,30-16+,31-19+,32-20+
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=C(C)C=2C)\C)=C(C)C=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
2
Aromatic Rings
2
Rotatable Bonds
8
Van der Waals Molecular Volume
611.80
Topological Polar Surface Area
0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP
11.06
Molar Refractivity
179.67
Admin
Created at
17th Nov 2021
Updated at
10th Jan 2022