input word = C00009300

Metabolite InformationStructural formula
Name Aesculitannin C
Formula C45H34O18
Mw 862.17451429
CAS RN 114569-29-8
C_ID C00009300 ,
InChIKey PGKGIQLKUPNZFG-JTXPULTDNA-N
InChICode InChI=1S/C45H34O18/c46-18-10-27(54)33-30(11-18)60-44(16-2-5-21(48)25(52)8-16)42(57)37(33)36-32(61-44)14-28(55)34-38-35-31(62-45(43(38)58,63-41(34)36)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)39(59-40(19)35)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-39,42-43,46-58H,12H2/t29-,37-,38-,39-,42-,43-,44+,45-/m1/s1
SMILES c1c(cc(c2c1O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@]2([C@@H]([C@H]1c1c(O2)cc(c2c1O[C@H](c1ccc(c(c1)O)O)[C@@H](C2)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
PlantaeApocynaceaeEcdysanthera utilis Ref.
PlantaeSapindaceaeAesculus hippocastanum Ref.
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