input word = C00018184

Metabolite InformationStructural formula
Name Agrocin 84
Formula C22H36N6O16P2
Mw 702.16630213
CAS RN 59111-78-3
C_ID C00018184 ,
InChIKey FIMRCGIHIAIVOL-DJKCMPDWNA-N
InChICode InChI=1S/C22H36N6O16P2/c1-8(2)13(32)15(34)20(36)27-45(37,38)41-5-9-3-10(30)21(42-9)28-7-25-12-18(23-6-24-19(12)28)26-46(39,40)44-22-16(35)14(33)17(43-22)11(31)4-29/h6-11,13-17,21-22,29-35H,3-5H2,1-2H3,(H2,27,36,37,38)(H2,23,24,26,39,40)/t9-,10-,11+,13+,14-,15-,16+,17-,21+,22-/m0/s1
SMILES OC[C@H]([C@@H]1O[C@H]([C@@H]([C@@H]1O)O)O[P@@](=O)(O)Nc1ncnc2c1ncn2[C@H]1[C@H](C[C@H](O1)CO[P@@](=O)(O)NC(=O)[C@@H](O)[C@H](O)C(C)C)O)O
Start Substs in Alk. Biosynthesis (Prediction) Secologanin
Organism
Kingdom Family Species Reference
BacteriaRhizobiaceaeAgrobacterium radiobacter Ref.
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OrganismAgrobacterium radiobacter
ReferenceDas,J. Antibiotics,31,(1978),490