input word = C00040030

Metabolite InformationStructural formula
Name Pittosporumxanthin A4
Formula C69H104O6
Mw 1028.78329105
CAS RN 174390-06-8
C_ID C00040030 ,
InChIKey QDELACDYEWPQLV-FUMVCHPJNA-N
InChICode 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 c12c(c(c(c3c1C[C@@H]([C@@H](O3)/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@]13C(C[C@@H](C[C@]1(O3)C)O)(C)C)\C)\C)/C)/C=C(/C=C/[C@]13[C@](C[C@H](CC1(C)C)O)(O3)C)\C)C)C)O[C@](CC2)(CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePittosporaceaePittosporum tobira Ref.
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