input word = C00006725

Metabolite InformationStructural formula
Name Petunidin 3-sophoroside
Formula C28H33O17
Mw 641.17177463
CAS RN
C_ID C00006725 ,
InChIKey ITUYOPAKDJPQRC-JPNGOUCMNA-O
InChICode InChI=1S/C28H32O17/c1-40-15-3-9(2-13(33)19(15)34)25-16(6-11-12(32)4-10(31)5-14(11)41-25)42-28-26(23(38)21(36)18(8-30)44-28)45-27-24(39)22(37)20(35)17(7-29)43-27/h2-6,17-18,20-24,26-30,35-39H,7-8H2,1H3,(H3-,31,32,33,34)/p+1/t17-,18-,20-,21-,22-,23-,24-,26-,27+,28-/m1/s1
SMILES c1(cc(c2c(c1)[o+]c(c(c2)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)c1cc(c(c(c1)OC)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGesneriaceaeRhynchotechum parviflorum Ref.
PlantaeSolanaceaePetunia x hybrida Ref.
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