Structure Database (LMSD)
Common Name
alpha-Botryoxanthin
Systematic Name
Complex ketal derivative of β,ε-caroten-4-one
Synonyms
3D model of alpha-Botryoxanthin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
String Representations
InChiKey (Click to copy)
YVJCUYUFVJHQIC-ZZSAXZFFSA-N
InChi (Click to copy)
InChI=1S/C74H112O2/c1-53(2)60(10)42-44-63(13)62(12)41-38-57(7)35-27-37-70-73(22,50-48-65(15)64(14)45-43-61(11)54(3)4)76-74(75-70)52-51-72(20,21)69(67(74)17)47-40-59(9)34-26-32-56(6)30-24-23-29-55(5)31-25-33-58(8)39-46-68-66(16)36-28-49-71(68,18)19/h23-26,29-36,39-40,46-47,60-62,65,68,70H,1,3,13-14,27-28,37-38,41-45,48-52H2,2,4-12,15-22H3/b24-23+,31-25+,32-26+,46-39+,47-40+,55-29+,56-30+,57-35+,58-33+,59-34+
SMILES (Click to copy)
C(C)(C(=C)CCC(C)C(C)=C)CC/C(/C)=C/CCC1OC2(CCC(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/C3C(C)=CCCC3(C)C)=C2C)OC1(C)CCC(C)C(=C)CCC(C)C(=C)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
76
Rings
3
Aromatic Rings
0
Rotatable Bonds
29
Van der Waals Molecular Volume
1227.02
Topological Polar Surface Area
22.60
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
23.46
Molar Refractivity
339.83
Admin
Created at
17th Nov 2021
Updated at
5th Jan 2022