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
LM ID
LMPR01070271
Formula
C40H56O3
Exact Mass
Calculate m/z
584.422945
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

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

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

Other Databases

Wikipedia
Flavoxanthin
KEGG ID
C08594
CHEBI ID
5087
PubChem CID
5281238

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