input word = C00009304

Metabolite InformationStructural formula
Name Pavetannin C2
Formula C60H48O24
Mw 1152.25355247
CAS RN 114612-79-2
C_ID C00009304 ,
InChIKey ZFOZLANYTWCMKZ-HSCCIEDENA-N
InChICode InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)83-60(22-4-8-28(65)33(70)12-22)59(79)50(42)47-41(84-60)18-38(75)46-49(52(78)55(82-58(46)47)21-3-7-27(64)32(69)11-21)45-37(74)17-36(73)44-48(51(77)54(81-57(44)45)20-2-6-26(63)31(68)10-20)43-35(72)16-29(66)24-15-39(76)53(80-56(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 c1c(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]([C@@H]2c1c(cc(c2c1O[C@@H]([C@@H](C2)O)c1cc(c(cc1)O)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
PlantaeRubiaceaePavetta owariensis Ref.
PlantaeSapindaceaeAesculus hippocastanum Ref.
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OrganismAesculus hippocastanum
ReferenceHarborne, The Handbook of Natural Flavonoids, 2, (1999), 355,Flavans and proanthocyanidins

Morimoto,Chem.Pharm.Bull.,35,(1987),4717

Balde,Phytochem.,40,(1995),933