Structure Database (LMSD)

Common Name
9Z-Capsanthin-5,6-epoxide
Systematic Name
(9Z,3S,5R,6S,3'S,5'R)-5,6-Epoxy-3,3'-dihydroxy-5,6-dihydro-β,kappa-caroten-6'-one
Synonyms
  • 9-cis-Capsanthin-5,6-epoxide
LM ID
LMPR01071009
Formula
Exact Mass
Calculate m/z
600.41786
Status
Active

Classification

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Asparagus falcatus (#77334)
Magnoliopsida (#3398)
(9Z)-capsanthin-5,6-epoxide, a new carotenoid from the fruits of Asparagus falcatus.,
J Nat Prod, 2001
Pubmed ID: 11575972

String Representations

InChiKey (Click to copy)
QAILMWKAKHIIHL-FXVNZRQYSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20-/t33-,34+,38-,39-,40+/m1/s1
SMILES (Click to copy)
C1C(C)(C)[C@@]2(O[C@]2(C)C[C@H]1O)/C=C/C(/C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C([C@]1(C)C(C)(C)C[C@@H](O)C1)=O

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 672.24
Topological Polar Surface Area 70.06
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 10.16
Molar Refractivity 186.15

Admin

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