Structure Database (LMSD)

Common Name
Beta-Carotenone
Systematic Name
5,6,5',6'-Diseco-β,β-carotene-5,6,5',6'-tetrone
Synonyms
LM ID
LMPR01070880
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Corbicula japonica (#141464)
Bivalvia (#6544)
Carotenoids in three species of Corbicula Clams, Corbicula japonica, Corbicula sandai, and Corbicula sp. (Chinese Freshwater Corbicula Clam).,
J Agric Food Chem, 2005
Pubmed ID: 16218688
Ceratozamia fuscoviridis (#1115353)
Cycadopsida (#3296)
Carotenoid composition and its chemotaxonomic significance in leaves of ten species of the genus Ceratozamia (Cycads).,
J Plant Physiol, 2005
Pubmed ID: 15940869

String Representations

InChiKey (Click to copy)
UQKVQNUNGXYNOJ-JLTXGRSLSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-31(19-13-21-33(3)25-27-37(43)39(7,8)29-15-23-35(5)41)17-11-12-18-32(2)20-14-22-34(4)26-28-38(44)40(9,10)30-16-24-36(6)42/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)
CC(=O)CCCC(C)(C)C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)CCCC(=O)C

Other Databases

PubChem CID
20055197
Carotenoid ID
CA00584

Calculated Physicochemical Properties

Heavy Atoms 44
Rings
Aromatic Rings
Rotatable Bonds 20
Van der Waals Molecular Volume 701.40
Topological Polar Surface Area 68.28
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 10.26
Molar Refractivity 187.37

Admin

Created at
17th Nov 2021
Updated at
20th Dec 2021