input word = C00005631

Metabolite InformationStructural formula
Name Tagetiin
Formula C21H20O13
Mw 480.09039073
CAS RN 60671-81-0
C_ID C00005631 ,
InChIKey YUANNBKEZDNSIV-JNZUNHLQNA-N
InChICode InChI=1S/C21H20O13/c22-5-11-14(27)17(30)18(31)21(33-11)34-20-16(29)12-10(4-9(25)13(26)15(12)28)32-19(20)6-1-2-7(23)8(24)3-6/h1-4,11,14,17-18,21-28,30-31H,5H2/t11-,14-,17-,18-,21+/m1/s1
SMILES c1(c(c(c2c(c1)oc(c(c2=O)O[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)c1ccc(c(c1)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeChrysactinia mexicana Ref.
PlantaeAsteraceaeTagetes erecta Ref.
PlantaeAsteraceaeTagetes rupestris Ref.
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