Structure Database (LMSD)
Common Name
Decaprenoxanthin diglucoside
Systematic Name
(2R,6R,2'R,6'R)-2,2'-Bis-[4-(β-D-glucopyranosyloxy)-3-methylbut-2-enyl]-ε,ε-carotene
Synonyms
3D model of Decaprenoxanthin diglucoside
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
String Representations
InChiKey (Click to copy)
GLCSZLLMWUYFMF-QBWQXGLNSA-N
InChi (Click to copy)
InChI=1S/C62H92O12/c1-39(19-15-21-41(3)25-33-49-45(7)27-31-47(61(49,9)10)29-23-43(5)37-71-59-57(69)55(67)53(65)51(35-63)73-59)17-13-14-18-40(2)20-16-22-42(4)26-34-50-46(8)28-32-48(62(50,11)12)30-24-44(6)38-72-60-58(70)56(68)54(66)52(36-64)74-60/h13-28,33-34,47-60,63-70H,29-32,35-38H2,1-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,39-17+,40-18+,41-21+,42-22+,43-23+,44-24+/t47-,48-,49+,50+,51+,52+,53+,54+,55-,56-,57+,58+,59+,60+/m0/s1
SMILES (Click to copy)
[C@@H]1(C/C=C(\C)/CO[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(C)(C)[C@H](/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H]2C(C)=CC[C@H](C/C=C(\C)/CO[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C2(C)C)C(C)=CC1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
74
Rings
4
Aromatic Rings
Rotatable Bonds
22
Van der Waals Molecular Volume
1102.88
Topological Polar Surface Area
202.90
Hydrogen Bond Donors
8
Hydrogen Bond Acceptors
12
logP
13.08
Molar Refractivity
302.26
Admin
Created at
17th Nov 2021
Updated at
8th Dec 2021