input word = C00004163

Metabolite InformationStructural formula
Name Apigenin 7,4'-diglucuronide
Formula C27H26O17
Mw 622.11699941
CAS RN 51008-82-3
C_ID C00004163 ,
InChIKey QBUOTXXACHDTNW-KMXBHCSSNA-N
InChICode InChI=1S/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17+,18+,19+,20+,21-,22+,23-,26-,27-/m1/s1
SMILES c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePlantaginaceaeAntirrhinum majus Ref.
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