input word = C00042347

Metabolite InformationStructural formula
Name Castalin
Formula C27H20O18
Mw 632.06496384
CAS RN 19086-75-0
C_ID C00042347 ,
InChIKey PPUHUWSVCUJGTD-UHFFFAOYNA-N
InChICode InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2/t5-,14+,20+,23+,24-/m0/s1
SMILES O=C1OC(CO)C(O)C2OC(=O)c3c(c(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)OC2C4O)-c2c1cc(O)c(O)c2O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFagaceaeCastanea sativa Mill. Ref.
PlantaeLythraceaePunica granatum Ref.
PlantaeNymphaeaceaeNymphaea alba Ref.
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OrganismNymphaea alba
ReferenceBakr, R. O. et al., BMC Comp. Alt. Med., 17, (2017), 52.