input word = C00018521

Metabolite InformationStructural formula
Name Ditrisarubicin A
Formula C60H82N2O22
Mw 1182.53592232
CAS RN 87399-21-1
C_ID C00018521 ,
InChIKey YSHFQLRUHOZEFD-UHFFFAOYNA-N
InChICode InChI=1S/C60H82N2O22/c1-12-60(71)23-39(79-41-18-31(61(8)9)55(26(4)73-41)82-44-22-37-57(29(7)76-44)84-59-38(78-37)20-35(65)25(3)77-59)46-49(53(70)47-48(52(46)69)51(68)45-30(50(47)67)14-13-15-34(45)64)58(60)83-42-19-32(62(10)11)54(27(5)74-42)81-43-21-36(66)56(28(6)75-43)80-40-17-16-33(63)24(2)72-40/h13-15,24-29,31-32,36-44,54-59,64,66,69-71H,12,16-23H2,1-11H3/t24-,25-,26-,27-,28+,29+,31-,32-,36+,37-,38+,39-,40-,41+,42-,43-,44+,54+,55+,56-,57+,58-,59+,60-/m1/s1
SMILES CCC1(O)CC(OC2CC(N(C)C)C(OC3CC4OC5CC(=O)C(C)OC5OC4C(C)O3)C(C)O2)c2c(O)c3c(c(O)c2C1OC1CC(N(C)C)C(OC2CC(O)C(OC4CCC(=O)C(C)O4)C(C)O2)C(C)O1)C(=O)c1cccc(O)c1C3=O
Start Substs in Alk. Biosynthesis (Prediction) L-Arg Secologanin
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces cyaneus MG344-hF49 Ref.
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