Structure Database (LMSD)
Common Name
Beta-Carotene diepoxide
Systematic Name
(5R,6S,5'R,6'S)-5,6:5',6'-Diepoxy-5,6,5',6'-tetrahydro-β,β-carotene
Synonyms
3D model of Beta-Carotene diepoxide
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)
JMZDCQZKLCHTFI-HPLZOGFXSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-29-39-35(5,6)25-15-27-37(39,9)41-39)17-11-12-18-32(2)20-14-22-34(4)24-30-40-36(7,8)26-16-28-38(40,10)42-40/h11-14,17-24,29-30H,15-16,25-28H2,1-10H3/b12-11+,19-13+,20-14+,29-23+,30-24+,31-17+,32-18+,33-21+,34-22+/t37-,38-,39+,40+/m1/s1
SMILES (Click to copy)
C1C(C)(C)[C@@]2(O[C@]2(C)CC1)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Ipomoea batatas
(#4120)
Magnoliopsida
(#3398)
Isolation and Characterisation of (5R, 6S,5'R,8'R)- and (5R,6S,5'R,8'S)-Luteochrome from Brazilian Sweet Potatoes (Ipomoea batatas LAM.),
Helv Chim Acta, 1986
Helv Chim Acta, 1986
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
4
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
644.94
Topological Polar Surface Area
25.06
Hydrogen Bond Donors
Hydrogen Bond Acceptors
2
logP
12.17
Molar Refractivity
182.48
Admin
Created at
17th Nov 2021
Updated at
2nd Dec 2021