input word = C00059172

Metabolite InformationStructural formula
Name Gomphrenin III
Formula C34H34N2O16
Mw 726.19083306
CAS RN 11048-86-5
C_ID C00059172
InChIKey PXNIAEJRBLDIMX-KTIVJGJCSA-N
InChICode InChI=1S/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,37-38,40-42H,9,11,14H2,1H3,(H,43,44)(H,45,46)(H,47,48)
SMILES COc1cc(C=CC(=O)OCC2OC(Oc3cc4c(cc3O)CC(C(=O)O)N4C=CC3=CC(C(=O)O)=NC(C(=O)O)C3)C(O)C(O)C2O)ccc1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaePoaceaeCymbopogon citratus Ref.
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