Structure Database (LMSD)

Common Name
(9Z)-beta-Carotene
Systematic Name
(9Z)-β,β-Carotene
Synonyms
LM ID
LMPR01070624
Formula
Exact Mass
Calculate m/z
536.4382
Status
Active

Main

Classification

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

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Thermostichus vulcanus (#32053)
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
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
Arabidopsis thaliana (#3702)
Magnoliopsida (#3398)
High-performance liquid chromatography profiling of the major carotenoids in Arabidopsis thaliana leaf tissue.,
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
Pubmed ID: 1550343

Other Databases

CHEBI ID
PubChem CID
Carotenoid ID

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