input word = C00009308

Metabolite InformationStructural formula
Name Cinnamtannin B2
Formula C60H48O24
Mw 1152.25355247
CAS RN 88038-12-4
C_ID C00009308 ,
InChIKey QRQAODSINXAOBF-RJYPEQTLNA-N
InChICode InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48-,49-,50-,51-,52-,53+,54-,55-,59-,60-/m1/s1
SMILES c1(c(cc(c2c1O[C@@]1([C@@H]([C@H]2c2c(O1)cc(c1c2O[C@@H]([C@@H]([C@@H]1c1c(cc(c2c1O[C@H]([C@@H](C2)O)c1cc(c(cc1)O)O)O)O)O)c1cc(c(cc1)O)O)O)O)c1ccc(c(c1)O)O)O)O)[C@@H]1[C@H]([C@H](Oc2c1c(cc(c2)O)O)c1ccc(c(c1)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeEricaceaeVaccinium vitis-idaea Ref.
PlantaeGleicheniaceaeDicranopteris pedata Ref.
PlantaeLauraceaeCinnamomum sieboldii Ref.
PlantaeLauraceaeCinnamomum zeylanicum Ref.
PlantaeLauraceaeLindera umbellata Ref.
PlantaeRubiaceaePavetta owariensis Ref.
PlantaeSapindaceaeAesculus hippocastanum Ref.
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