input word = C00013885

Metabolite InformationStructural formula
Name Quercetin 3-rutinoside-7-(6''-benzoylglucoside)
7-[(6-O-Benzoyl-beta-D-glucopyranosyl)oxy]-3-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one
Formula C40H44O22
Mw 876.23242309
CAS RN 351217-48-6
C_ID C00013885 ,
InChIKey YSNYMPOATIYVGO-TYGAVHIINA-N
InChICode InChI=1S/C40H44O22/c1-14-25(44)29(48)32(51)38(57-14)56-13-23-27(46)31(50)34(53)40(61-23)62-36-28(47)24-20(43)10-17(11-21(24)59-35(36)16-7-8-18(41)19(42)9-16)58-39-33(52)30(49)26(45)22(60-39)12-55-37(54)15-5-3-2-4-6-15/h2-11,14,22-23,25-27,29-34,38-46,48-53H,12-13H2,1H3/t14-,22+,23-,25-,26+,27+,29+,30-,31-,32-,33-,34+,38+,39+,40-/m0/s1
SMILES c1c(cc(c(c1)O)O)c1oc2c(c(=O)c1O[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)O)O)O)O)O)O)c(cc(c2)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)c1ccccc1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeRubiaceaeCanthium dicoccum Ref.
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