input word = C00009102

Metabolite InformationStructural formula
Name Davallin
Formula C60H50O23
Mw 1138.27428791
CAS RN 139390-86-6
C_ID C00009102 ,
InChIKey LXCJDJORVXDTBW-JLEGQXMQNA-N
InChICode InChI=1S/C60H50O23/c61-24-6-1-20(2-7-24)57-55(79)50(47-41(82-57)19-37(73)44(52(47)76)48-42-33(69)14-25(62)15-40(42)81-58(53(48)77)22-4-9-28(64)31(67)12-22)46-35(71)17-34(70)45-49(54(78)59(83-60(45)46)23-5-10-29(65)32(68)13-23)43-36(72)18-39-26(51(43)75)16-38(74)56(80-39)21-3-8-27(63)30(66)11-21/h1-15,17-19,38,48-50,53-59,61-79H,16H2/t38-,48+,49+,50-,53-,54-,55-,56-,57-,58-,59-/m1/s1
SMILES c1(c(c(c2c(c1)O[C@@H]([C@@H]([C@@H]2c1c(cc(c2c1O[C@@H]([C@@H]([C@H]2c1c(c2c(cc1O)O[C@@H]([C@@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O)O)O)O)c1ccc(cc1)O)O)[C@@H]1c2c(cc(cc2O[C@@H]([C@@H]1O)c1ccc(c(c1)O)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeDavalliaceaeDavallia mariesii Ref.
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OrganismDavallia mariesii
ReferenceHarborne, The Handbook of Natural Flavonoids, 2, (1999), 355,Flavans and proanthocyanidins

Cui,Chem.Pharm.Bull.,39,(1991),2179

Cui,Chem.Pharm.Bull.,41,(1993),1491