Structure Database (LMSD)
Common Name
Cryptoxanthin 5',6'-epoxide
Systematic Name
(3R,5'R,6'S)-5',6'-Epoxy-5',6'-dihydro-β,β-caroten-3-ol
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Cryptoxanthin 5',6'-epoxide
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)
LLQCIZOXARRMDO-HGTNRAFMSA-N
InChi (Click to copy)
InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-23-36-34(5)28-35(41)29-37(36,6)7)16-11-12-17-31(2)19-14-21-33(4)24-27-40-38(8,9)25-15-26-39(40,10)42-40/h11-14,16-24,27,35,41H,15,25-26,28-29H2,1-10H3/b12-11+,18-13+,19-14+,23-22+,27-24+,30-16+,31-17+,32-20+,33-21+/t35-,39-,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@@]23O[C@]2(C)CCCC3(C)C)=C(C)C[C@H]1O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
synthetic construct
(#32630)
Partial Synthesis and Characterization of the Mono-and Diepoxides of β-Cryptoxanthin,
Helc Chim Acta, 1997
Helc Chim Acta, 1997
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
42
Rings
3
Aromatic Rings
Rotatable Bonds
10
Van der Waals Molecular Volume
654.66
Topological Polar Surface Area
32.76
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
11.65
Molar Refractivity
183.84
Admin
Created at
17th Nov 2021
Updated at
3rd Dec 2021