Structure Database (LMSD)

Common Name
Pittosporumxanthin C1
Systematic Name
Synonyms
  • (11',12')-Addition product of (3S,5R,6R,3'S,5'R,6'S)-5',6'-Epoxy-6,7-didehydro-5,6,5',6'-tetrahydro-beta,beta-carotene-3,5,3'-triol and alpha-tocopherol
LM ID
LMPR01070762
Status
Active
Exact Mass
Calculate m/z
1028.78329
Formula


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MDLMOL SDF CSV TSV
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Main

Classification

String Representations

InChiKey (Click to copy)
VRWPVBPKEBIXMP-WQSYGDABSA-N
InChi (Click to copy)
InChI=1S/C69H104O6/c1-46(2)24-20-26-48(4)28-21-29-49(5)31-23-37-66(15)38-36-58-59-41-55(40-51(7)35-39-69-65(13,14)43-57(71)45-68(69,17)75-69)61(73-62(59)53(9)54(10)63(58)74-66)52(8)32-19-18-25-47(3)27-22-30-50(6)33-34-60-64(11,12)42-56(70)44-67(60,16)72/h18-19,22,25,27,30,32-33,35,39-40,46,48-49,55-57,61,70-72H,20-21,23-24,26,28-29,31,36-38,41-45H2,1-17H3/b19-18+,27-22+,39-35+,47-25+,50-30+,51-40-,52-32+/t34?,48-,49-,55+,56+,57+,61-,66-,67-,68-,69+/m1/s1
SMILES (Click to copy)
C(=C=C1C(C)(C)C[C@H](O)C[C@]1(O)C)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/[C@@]1([H])OC2C(C)=C(C)C3O[C@](C)(CCC[C@H](C)CCC[C@H](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
Pubmed ID: 18321058

Other Databases

PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 75
Rings 6
Aromatic Rings 1
Rotatable Bonds 21
Van der Waals Molecular Volume 1138.26
Topological Polar Surface Area 95.82
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 18.93
Molar Refractivity 318.12

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