input word = C00006107

Metabolite InformationStructural formula
Name Isoaffinetin
6-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
Formula C21H20O12
Mw 464.09547611
CAS RN 60476-24-6
C_ID C00006107 ,
InChIKey YVQAFWXBYGHQPW-FMHQCRKXNA-N
InChICode InChI=1S/C21H20O12/c22-5-13-17(28)19(30)20(31)21(33-13)15-8(24)4-12-14(18(15)29)7(23)3-11(32-12)6-1-9(25)16(27)10(26)2-6/h1-4,13,17,19-22,24-31H,5H2/t13-,17-,19+,20-,21+/m1/s1
SMILES c1(c(c(c2c(c1)oc(cc2=O)c1cc(c(c(c1)O)O)O)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
PlantaePolygonaceaePolygonum affine Ref.
PlantaeSapotaceaeManilkara indica Ref.
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OrganismManilkara indica
ReferenceHaraguchi, et al., Planta Med, 69, (2003), 853