Structure Database (LMSD)
Common Name
Xipholenin
Systematic Name
(3S,3'S,6'R)-3-Methoxy-3'-hydroxy-β,ε-caroten-4-one
Synonyms
3D model of Xipholenin
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)
XMJZUQVGBMNPFZ-KGYDGMHDSA-N
InChi (Click to copy)
InChI=1S/C41H56O3/c1-29(18-14-20-31(3)22-24-36-33(5)26-35(42)27-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-37-34(6)39(43)38(44-11)28-41(37,9)10/h12-26,35-36,38,42H,27-28H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,29-16+,30-17+,31-20+,32-21+/t35-,36+,38+/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@H]2C(C)=C[C@@H](O)CC2(C)C)=C(C)C(=O)[C@H]1OC
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Xipholena punicea
(#114392)
Aves
(#8782)
Novel methoxy-carotenoids from the burgundy-colored plumage of the Pompadour Cotinga Xipholena punicea.,
Arch Biochem Biophys, 2010
Arch Biochem Biophys, 2010
Pubmed ID:
20709013
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
2
Aromatic Rings
Rotatable Bonds
11
Van der Waals Molecular Volume
687.83
Topological Polar Surface Area
46.53
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
10.81
Molar Refractivity
190.31
Admin
Created at
17th Nov 2021
Updated at
14th Dec 2021