Structure Database (LMSD)
Common Name
Pyrrhoxanthin
Systematic Name
(3S,5R,6S,3'R)-5,6-Epoxy-3'-ethanoyloxy-3-hydroxy-7',8'-didehydro-5,6-dihydro-12',13',20'-trinor-β,β-caroten-19,11-olide
Synonyms
3D model of Pyrrhoxanthin
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)
YDSRGWPRPWTZCK-CHOIYNEVSA-N
InChi (Click to copy)
InChI=1S/C39H48O6/c1-26(16-17-34-28(3)21-33(43-29(4)40)25-36(34,5)6)14-12-10-11-13-15-27(2)20-32-22-30(35(42)44-32)18-19-39-37(7,8)23-31(41)24-38(39,9)45-39/h10-15,18-20,22,31,33,41H,21,23-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,32-20-/t31-,33+,38+,39-/m0/s1
SMILES (Click to copy)
C1(=C(C)C[C@@H](OC(C)=O)CC1(C)C)C#C/C(=C/C=C/C=C/C=C(\C)/C=C1\OC(=O)C(C=C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)=C\1)/C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Barrufeta resplendens
(#1760868)
Dinophyceae
(#2864)
Carotenoids of the Dinophyceae,
Phytochemistry, 1974
Phytochemistry, 1974
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
4
Aromatic Rings
0
Rotatable Bonds
8
Van der Waals Molecular Volume
654.88
Topological Polar Surface Area
87.43
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
8.84
Molar Refractivity
179.53
Admin
Created at
-
Updated at
22nd Mar 2024