Structure Database (LMSD)

Common Name
Pittosporumxanthin B2
Systematic Name
Synonyms
  • (11,12)-Addition product of (3S,5R,6S,3'R)-5,6-epoxy-5,6-dihydro-beta,beta-carotene-3,3'-diol and alpha-tocopherol
LM ID
LMPR01070760
Status
Active
Exact Mass
Calculate m/z
1012.788375
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
QTZBDYXGGHNDAL-GISHMKJUSA-N
InChi (Click to copy)
InChI=1S/C69H104O5/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-37-67(16)38-36-59-60-42-56(40-51(7)35-39-69-66(14,15)44-58(71)45-68(69,17)74-69)62(72-63(60)54(10)55(11)64(59)73-67)52(8)32-19-18-25-47(3)27-22-30-50(6)33-34-61-53(9)41-57(70)43-65(61,12)13/h18-19,22,25,27,30,32-35,39-40,46,48-49,56-58,62,70-71H,20-21,23-24,26,28-29,31,36-38,41-45H2,1-17H3/b19-18+,27-22+,34-33+,39-35+,47-25+,50-30+,51-40-,52-32+/t48-,49-,56-,57-,58+,62+,67-,68-,69+/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/[C@]2([H])OC3C(C)=C(C)C4O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCC=4C=3C[C@@]2([H])/C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)=C(C)C[C@H]1O

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
Pubmed ID: 18321058

Other Databases

Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 74
Rings 6
Aromatic Rings 1
Rotatable Bonds 22
Van der Waals Molecular Volume 1129.47
Topological Polar Surface Area 75.59
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 19.68
Molar Refractivity 317.22

Admin

Created at
17th Nov 2021
Updated at
13th Dec 2021