Structure Database (LMSD)

Common Name
Pittosporumxanthin A1
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
LM ID
LMPR01070754
Formula
C69H104O6
Exact Mass
Calculate m/z
1028.78329
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]
Quinones and hydroquinones [PR02]
Vitamin E [PR0202]

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

String Representations

InChiKey (Click to copy)
QDELACDYEWPQLV-NTAOCCDWSA-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-/m0/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

Other Databases

PubChem CID
162936863
Carotenoid ID
CA00450

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