input word = C00017965

Metabolite InformationStructural formula
Name Bleomycin B6
Formula C65H106N26O21S2
Mw 1650.7467261
CAS RN 73666-80-5
C_ID C00017965 ,
InChIKey FQIIXMIZZHEDLO-QHULJCBDNA-N
InChICode InChI=1S/C65H106N26O21S2/c1-27-40(88-53(91-51(27)68)32(19-38(67)95)83-20-31(66)52(69)101)57(105)90-42(48(33-21-75-26-84-33)110-61-50(46(99)44(97)36(22-92)109-61)111-60-47(100)49(112-65(74)107)45(98)37(23-93)108-60)58(106)85-29(3)43(96)28(2)54(102)89-41(30(4)94)56(104)77-18-11-39-86-35(25-113-39)59-87-34(24-114-59)55(103)76-12-5-7-14-79-63(72)81-16-9-10-17-82-64(73)80-15-8-6-13-78-62(70)71/h21,24-26,28-32,36-37,41-50,60-61,83,92-94,96-100H,5-20,22-23,66H2,1-4H3,(H2,67,95)(H2,69,101)(H2,74,107)(H,75,84)(H,76,103)(H,77,104)(H,85,106)(H,89,102)(H,90,105)(H2,68,88,91)(H4,70,71,78)(H3,72,79,81)(H3,73,80,82)/t28-,29+,30+,31-,32-,36+,37+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,60-,61-/m0/s1
SMILES O([C@H]([C@H](NC(=O)c1nc(nc(c1C)N)[C@H](CC(=O)N)NC[C@H](N)C(=O)N)C(=O)N[C@H](C)[C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc1nc(c2nc(cs2)C(=O)NCCCCNC(=N)NCCCCNC(=N)NCCCCNC(=N)N)cs1)[C@H](O)C)C)O)c1[nH]cnc1)[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)N)O)O)O)CO
Start Substs in Alk. Biosynthesis (Prediction) L-Trp L-Pro L-Lys
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces verticillus NIHJ 424 (FERM-P 2453 ATCC 15003) Ref.
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