Structure Database (LMSD)
Common Name
Pittosporumxanthin A2
Systematic Name
Synonyms
- (11',12')-Addition product of (3S,5R,6S,3'S,5'R,6'S)-5,6:5',6'-diepoxy-5,6,5',6'-tetrahydro-beta,beta-carotene-3,3'-triol and alpha-tocopherol
3D model of Pittosporumxanthin A2
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)
QDELACDYEWPQLV-KLCXMKGDSA-N
InChi (Click to copy)
InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-36-65(15)37-35-58-59-41-55(40-51(7)34-39-69-64(13,14)43-57(71)45-67(69,17)75-69)60(72-61(59)53(9)54(10)62(58)73-65)52(8)32-19-18-25-47(3)27-22-30-50(6)33-38-68-63(11,12)42-56(70)44-66(68,16)74-68/h18-19,22,25,27,30,32-34,38-40,46,48-49,55-57,60,70-71H,20-21,23-24,26,28-29,31,35-37,41-45H2,1-17H3/b19-18+,27-22+,38-33+,39-34+,47-25+,50-30+,51-40-,52-32+/t48?,49?,55-,56+,57+,60+,65-,66-,67-,68+,69+/m1/s1
SMILES (Click to copy)
C1C(C)(C)[C@@]2(O[C@]2(C)C[C@H]1O)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/[C@]1([H])OC2C(C)=C(C)C3O[C@](C)(CCCC(C)CCCC(C)CCCC(C)C)CCC=3C=2C[C@@]1([H])/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)
Structure of pittosporumxanthins A1 and A2, novel C69 carotenoids from the seeds of Pittosporum tobira,
Tetrahedron Letts, 2001
Tetrahedron Letts, 2001
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
75
Rings
7
Aromatic Rings
1
Rotatable Bonds
22
Van der Waals Molecular Volume
1128.54
Topological Polar Surface Area
88.12
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
6
logP
19.46
Molar Refractivity
317.77
Admin
Created at
17th Nov 2021
Updated at
13th Dec 2021