Structure Database (LMSD)
Common Name
Tobiraxanthin B
Systematic Name
(3S,3'S,5'S,6'R,9'Z)-3,3'-dihydroxy-5,6-seco-5',6'-epoxy-β,β-carotene-5,6-dione-3-myristate
Synonyms
3D model of Tobiraxanthin B
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)
MZOHCPDYGCBVKH-SXJCGIHASA-N
InChi (Click to copy)
InChI=1S/C54H82O6/c1-12-13-14-15-16-17-18-19-20-21-22-33-50(58)59-48(38-46(6)55)41-51(7,8)49(57)35-34-44(4)31-25-29-42(2)27-23-24-28-43(3)30-26-32-45(5)36-37-54-52(9,10)39-47(56)40-53(54,11)60-54/h23-32,34-37,47-48,56H,12-22,33,38-41H2,1-11H3/b24-23+,29-25+,30-26+,35-34+,37-36-,42-27+,43-28+,44-31+,45-32-/t47-,48+,53+,54-/m0/s1
SMILES (Click to copy)
CC(=O)C[C@@H](OC(=O)CCCCCCCCCCCCC)CC(C)(C)C(=O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Pittosporum tobira
(#43073)
Magnoliopsida
(#3398)
Structures of tobiraxanthins A1, A2, A3, B, C and D, new carotenoids from the seeds of Pittosporum tobira,
Tetrahedron Letts, 2002
Tetrahedron Letts, 2002
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
2
Aromatic Rings
Rotatable Bonds
29
Van der Waals Molecular Volume
939.10
Topological Polar Surface Area
93.20
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
14.98
Molar Refractivity
253.68
Admin
Created at
17th Nov 2021
Updated at
20th Dec 2021