input word = C00017100

Metabolite InformationStructural formula
Name Avidinorubicin
Formula C60H86N4O22
Mw 1214.57337046
CAS RN 135447-13-1
C_ID C00017100 ,
InChIKey XMRHMVSZMLOUMS-UHFFFAOYNA-N
InChICode InChI=1S/C60H86N4O22/c1-24-45(68)31(63(9)10)18-36(76-24)80-33-21-57(5,74)20-29-40(33)48(71)42-43(47(29)70)49(72)41-28(46(42)69)14-15-30-52(41)85-56-50(73)44(64(11)12)55(60(30,8)86-56)84-39-23-59(7,62)54(27(4)79-39)83-38-22-58(6,61)53(26(3)78-38)82-37-19-32(75-13)51(25(2)77-37)81-35(67)17-16-34(65)66/h14-15,24-27,31-33,36-39,44-45,50-51,53-56,68,70-71,73-74H,16-23,61-62H2,1-13H3,(H,65,66)/t24-,25+,26-,27-,31-,32-,33+,36+,37-,38+,39+,44+,45-,50-,51-,53+,54+,55-,56+,57-,58+,59+,60+/m1/s1
SMILES c12c(c(c3c(c1O)C(=O)c1c(C3=O)ccc3c1O[C@@H]1[C@@H]([C@@H]([C@H]([C@]3(O1)C)O[C@H]1C[C@]([C@H]([C@H](O1)C)O[C@H]1C[C@]([C@H]([C@H](O1)C)O[C@@H]1C[C@H]([C@@H]([C@@H](O1)C)OC(=O)CCC(=O)O)OC)(C)N)(C)N)N(C)C)O)O)[C@H](C[C@](C2)(C)O)O[C@@H]1O[C@@H]([C@H]([C@@H](C1)N(C)C)O)C
Start Substs in Alk. Biosynthesis (Prediction) L-Trp Secologanin
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces avidinii NR0576 Ref.
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