Structure Database (LMSD)
Common Name
Pittosporumxanthin A4
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 A4
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-RNYFTQHRSA-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)
[C@@]1(/C(/C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)([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)
Pittosporumxanthins, cycloaddition products of carotenoids with alpha-tocopherol from seeds of Pittosporum tobira.,
J Nat Prod, 2008
J Nat Prod, 2008
Pubmed ID:
18321058
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