Structure Database (LMSD)
Common Name
5,6-Diepikarpoxanthin
Systematic Name
(3S,5S,6S,3'R)-5,6-Dihydro-β,β-carotene-3,5,6,3'-tetrol
Synonyms
3D model of 5,6-Diepikarpoxanthin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
DJOWTWWHMWQATC-SCHCRGGZSA-N
InChi (Click to copy)
InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39+,40+/m1/s1
SMILES (Click to copy)
C1C(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/C2=C(C)C[C@@H](O)CC2(C)C)[C@@](C)(O)C[C@H]1O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Capsicum annuum
(#4072)
Magnoliopsida
(#3398)
Isolation of Carotenoids with 3,5,6-Trihydroxy-5,6-dihydro-β-end Groups from Red Paprika (Capsicum annuum),
Helv Chim Acta, 2005
Helv Chim Acta, 2005
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
2
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
684.60
Topological Polar Surface Area
80.92
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
9.86
Molar Refractivity
189.09
Admin
Created at
17th Nov 2021
Updated at
2nd Dec 2021