input word = C00002932

Metabolite InformationStructural formula
Name Pedunculagin
Formula C34H24O22
Mw 784.07592246
CAS RN 7045-42-3
C_ID C00002932 ,
InChIKey IYMHVUYNBVWXKH-KYTJPBAANA-N
InChICode InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2/t14-,27-,28+,29-,34-/m1/s1
SMILES [C@H]12[C@H]3[C@H]([C@@H](O[C@@H]1COC(=O)c1cc(c(c(c1c1c(c(c(cc1C(=O)O2)O)O)O)O)O)O)O)OC(=O)c1cc(c(c(c1c1c(cc(c(c1O)O)O)C(=O)O3)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCasuarinaceaeCasuarina sticta Ref.
PlantaeCasuarinaceaeCasuarina stricta Ref.
PlantaeFagaceaeQuercus spp. Ref.
PlantaeJuglandaceaeJuglans regia Ref.
PlantaeJuglandaceaeJuglans spp. Ref.
PlantaeLythraceaePunica granatum Ref.
PlantaeMelastomataceaeBredia tuberuculata Ref.
PlantaeMelastomataceaeMonochaetum malabathuricum Ref.
PlantaeMelastomataceaeMonochaetum multiflorum Ref.
PlantaeMelastomataceaeMonochaetum normale Ref.
PlantaeMelastomataceaeTibouchina multiflora Ref.
PlantaeMelastomataceaeTibouchina semidecandra Ref.
PlantaeMyrtaceaeKunzea ambigua Ref.
PlantaeMyrtaceaeRhodomyrtus tomentosa Ref.
PlantaeNymphaeaceaeNymphaea alba Ref.
PlantaePaeoniaceaePaeonia albiflora Ref.
PlantaeRosaceaeGeum japonicum Ref.
PlantaeRosaceaePotentilla sp. Ref.
PlantaeRosaceaeRubus spp. Ref.
PlantaeStachyuraceaeStachyurus praecox Ref.
PlantaeTheaceaeCamellia japonica Ref.
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OrganismNymphaea alba
ReferenceBakr, R. O. et al., BMC Comp. Alt. Med., 17, (2017), 52.