input word = C00051488

Metabolite InformationStructural formula
Name Marinobufagin 3-suberoyl-L-glutamine ester
Formula C37H52N2O10
Mw 684.3621959
CAS RN 75090-30-1
C_ID C00051488
InChIKey TYTKYMAOKJNERH-BHIXHPJESA-N
InChICode InChI=1S/C37H52N2O10/c1-34-16-13-23(48-32(44)8-6-4-3-5-7-29(40)39-27(33(38)45)10-11-30(41)42)20-36(34,46)18-15-25-24(34)14-17-35(2)26(19-28-37(25,35)49-28)22-9-12-31(43)47-21-22/h9,12,21,23-28,46H,3-8,10-11,13-20H2,1-2H3,(H2,38,45)(H,39,40)(H,41,42)/t23-,24-,25+,26+,27-,28+,34+,35+,36-,37+/m0/s1
SMILES C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)N[C@@H](CCC(=O)O)C(N)=O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
AnimaliaBufonidaeBufo bufo gargarizans Ref.
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