Structure Database (LMSD)

Common Name
Capsorubone
Systematic Name
kappa,kappa-Carotene-3,6,3',6'-tetrone
Synonyms
LM ID
LMPR01071035
Formula
Exact Mass
Calculate m/z
596.38656
Status
Active

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Capsicum annuum (#4072)
Magnoliopsida (#3398)
Carotenoids and related compounds. Part IX. The structures of capsanthin and capsorubin,
J Chem Soc, 1961

String Representations

InChiKey (Click to copy)
YOYRSOYUXNJBMN-DKLMTRRASA-N
InChi (Click to copy)
InChI=1S/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
SMILES (Click to copy)
C(=C/C(C1(C)CC(=O)CC1(C)C)=O)\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C=C\C(C1(C)CC(=O)CC1(C)C)=O)/C

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
Rotatable Bonds 12
Van der Waals Molecular Volume 676.68
Topological Polar Surface Area 68.28
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 9.48
Molar Refractivity 183.00

Admin

Created at
17th Nov 2021
Updated at
10th Jan 2022