Structure Database (LMSD)
Common Name
(9Z)-beta-Carotene
Systematic Name
(9Z)-β,β-Carotene
Synonyms
3D model of (9Z)-beta-Carotene
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
Thermostichus vulcanus
(#32053)
Cyanophyceae
(#3028117)
15-Cis-carotenoids found in the reaction center of a green sulfur bacterium Chlorobium tepidum and in the Photosystem I reaction center of a cyanobacterium Synechococcus vulcanus,
Photosynth Res, 1998
Photosynth Res, 1998
Dunaliella salina
(#3046)
Chlorophyceae
(#3166)
cis-Stereoisomers of β-carotene and its congeners in the alga Dunaliella bardawil, and their biogenetic interrelationships,
J. Chem. Soc., Perkin Trans. 1, 1993
J. Chem. Soc., Perkin Trans. 1, 1993
DOI:
10.1039/P19930001869
Arabidopsis thaliana
(#3702)
Magnoliopsida
(#3398)
High-performance liquid chromatography profiling of the major carotenoids in Arabidopsis thaliana leaf tissue.,
J Chromatogr A, 2006
J Chromatogr A, 2006
Pubmed ID:
16701678
Homo sapiens
(#9606)
Mammalia
(#40674)
cis-trans isomers of lycopene and beta-carotene in human serum and tissues.,
Arch Biochem Biophys, 1992
Arch Biochem Biophys, 1992
Pubmed ID:
1550343
String Representations
InChiKey (Click to copy)
OENHQHLEOONYIE-BVZAMQQESA-N
InChi (Click to copy)
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21-,34-22+
SMILES (Click to copy)
C(/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)=C(\C)/C=C/C1=C(C)CCCC1(C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
40
Rings
2
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
646.80
Topological Polar Surface Area
0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP
12.61
Molar Refractivity
181.39
Admin
Created at
17th Nov 2021
Updated at
1st Dec 2021