input word = C00006913

Metabolite InformationStructural formula
Name Negretein
Formula C44H51O23
Mw 947.28211294
CAS RN 66989-38-6
C_ID C00006913 ,
InChIKey DGGWHUCHBQNSNH-UHFFFAOYNA-O
InChICode InChI=1S/C44H50O23/c1-17-40(67-30(48)9-6-18-4-7-20(46)8-5-18)36(54)39(57)42(61-17)60-16-29-33(51)35(53)38(56)44(66-29)64-27-14-22-23(62-41(27)19-10-25(58-2)31(49)26(11-19)59-3)12-21(47)13-24(22)63-43-37(55)34(52)32(50)28(15-45)65-43/h4-14,17,28-29,32-40,42-45,50-57H,15-16H2,1-3H3,(H2-,46,47,48,49)/p+1/t17-,28-,29+,32-,33-,34-,35+,36+,37-,38+,39+,40-,42+,43+,44+/m0/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C)OC(=O)/C=C/c1ccc(cc1)O)O)O)O)O)O)c1cc(c(c(c1)OC)O)OC)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeIridaceaeIris spp. Ref.
PlantaeMelastomataceaeOxyspora hispida Ref.
PlantaeSolanaceaeBrunfelsia calycina Ref.
PlantaeSolanaceaePetunia x hybrida Ref.
PlantaeSolanaceaeSolanum lycopersicum Ref.
PlantaeSolanaceaeSolanum nigrum Ref.
PlantaeSolanaceaeSolanum tuberosum Ref.
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