Structure Database (LMSD)
Common Name
Flavoxanthin
Systematic Name
(3S,5R,8R,3'R,6'R)-5,8-Epoxy-5,8-dihydro-β,ε-carotene-3,3'-diol
Synonyms
3D model of Flavoxanthin
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)
JRHJXXLCNATYLS-NGZWBNMCSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1
SMILES (Click to copy)
[C@@]12(C)C[C@H](CC(C)(C)C1=C[C@]([H])(/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C)O2)O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Taraxacum officinale
(#50225)
Magnoliopsida
(#3398)
Über die Carotinoide Flavoxanthin und Chrysanthemaxanthin: 1H-NMR.-, 13C-NMR.- und Massen-Spektren und absolute Konfiguration. (Kritische Überprüfung veröffentlichter chemischer und physikalischer Daten),
Chim Helv Acta, 1978
Chim Helv Acta, 1978
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
43
Rings
3
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
663.45
Topological Polar Surface Area
51.76
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
10.76
Molar Refractivity
185.67
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Created at
-
Updated at
22nd Mar 2024