input word = C00009309

Metabolite InformationStructural formula
Name Aesculitannin G
Formula C60H46O24
Mw 1150.2379024
CAS RN 114586-50-4
C_ID C00009309 ,
InChIKey DAZIDFFBBZBZJN-PJBAJRGPNA-N
InChICode InChI=1S/C60H46O24/c61-23-13-34(71)42-39(14-23)81-59(21-3-7-27(64)32(69)11-21)57(77)49(42)47-41(82-59)18-37(74)43-48(51(76)53(80-55(43)47)20-2-6-26(63)31(68)10-20)44-35(72)16-36(73)45-50-46-40(83-60(58(50)78,84-56(44)45)22-4-8-28(65)33(70)12-22)17-29(66)24-15-38(75)52(79-54(24)46)19-1-5-25(62)30(67)9-19/h1-14,16-18,38,48-53,57-58,61-78H,15H2/t38-,48-,49-,50-,51-,52-,53-,57-,58-,59+,60-/m1/s1
SMILES c1c(cc(c2c1O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@@H]([C@H]1c1c(cc(c2c1O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@@H](C1)O)c1ccc(c(c1)O)O)O)O)c1cc(c(cc1)O)O)O)O)O)c1cc(c(cc1)O)O)O)O)c1ccc(c(c1)O)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeSapindaceaeAesculus hippocastanum Ref.
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