Structure Database (LMSD)

Common Name
Semi-beta-carotenone
Systematic Name
5,6-Seco-β,β-carotene-5,6-dione
Synonyms
LM ID
LMPR01070877
Formula
C40H56O2
Exact Mass
Calculate m/z
568.42803
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
Ceratozamia fuscoviridis (#1115353)
Cycadopsida (#3296)
Semi-β-carotenone from leaves of two cycads,
Phytochemistry, 1987
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

String Representations

InChiKey (Click to copy)
PDBIWYOLPQXSTF-JLTXGRSLSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/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(42)40(9,10)30-16-24-36(6)41/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/C1=C(C)CCCC1(C)C

Other Databases

CHEBI ID
53215
PubChem CID
14409605
Carotenoid ID
CA00582

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 1
Aromatic Rings
Rotatable Bonds 15
Van der Waals Molecular Volume 674.10
Topological Polar Surface Area 34.14
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 11.43
Molar Refractivity 184.38

Admin

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