input word = C00035348

Metabolite InformationStructural formula
Name Nobotanin G
Formula C68H50O44
Mw 1570.16749498
CAS RN 113900-92-8
C_ID C00035348 ,
InChIKey WIIXQXDQONCNNR-UHFFFAOYNA-N
InChICode InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)102-12-33-55(52(92)53(93)67(105-33)111-60(95)15-3-24(71)40(80)25(72)4-15)107-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-19(9-30(77)44(84)49(37)89)64(99)110-58-57(109-65(20)100)56-34(106-68(58)112-61(96)16-5-26(73)41(81)27(74)6-16)13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-18(63(98)108-56)8-29(76)43(83)48(36)88/h1-11,33-34,52-53,55-58,67-93H,12-13H2/t33-,34-,52+,53-,55-,56+,57+,58-,67-,68-/m0/s1
SMILES Oc1cc2c(c(c1O)O)c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@H](COC2=O)O[C@H]([C@@H]2[C@@H]1OC(=O)c1c(c3c(C(=O)O2)cc(c(c3O)O)O)c(c(c(c1)Oc1c(c(c(cc1C(=O)O[C@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)OC(=O)c1cc(c(c(c1)O)O)O)COC(=O)c1cc(c(c(c1)O)O)O)O)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeMelastomataceaeBredia tuberuculata Ref.
PlantaeMelastomataceaeHeterocentron roseum Ref.
PlantaeMelastomataceaeMonochaetum malabathuricum Ref.
PlantaeMelastomataceaeMonochaetum normale Ref.
PlantaeMelastomataceaeTibouchina multiflora Ref.
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OrganismHeterocentron roseum
ReferenceYoshida,Phytochem.,66,(2005),1972