Structure Database (LMSD)

Common Name
Capsanthone
Systematic Name
(3R,5'R)-3-Hydroxy-β,kappa-carotene-3',6'-dione
Synonyms
LM ID
LMPR01071003
Formula
Exact Mass
Calculate m/z
582.407295
Status
Active


Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Capsicum annuum (#4072)
Magnoliopsida (#3398)
Isolation of Capsanthone ((all-E,3R,5'R)-3-Hydroxy-beta,kappa-carotene-3?,6?-dione) from Paprika (Capsicum annuum)

String Representations

InChiKey (Click to copy)
RSVFJNWBMXVMGE-LXQXRHSASA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9/h11-24,34,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,40+/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C([C@]2(C)CC(=O)CC2(C)C)=O)=C(C)C[C@H]1O

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 670.53
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 10.30
Molar Refractivity 184.10

Admin

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