input word = C00017961

Metabolite InformationStructural formula
Name Bleomycin DMA2
Demethylbleomycin A2
Formula C54H81N17O21S3
Mw 1399.49550497
CAS RN 41089-03-6
C_ID C00017961 ,
InChIKey FWTQNWDTHLXHFI-HZCBBVOFNA-N
InChICode InChI=1S/C54H81N17O21S3/c1-19-32(68-45(71-43(19)57)24(11-30(56)75)63-12-23(55)44(58)81)49(85)70-34(40(25-13-60-18-64-25)90-53-42(38(79)36(77)28(14-72)89-53)91-52-39(80)41(92-54(59)87)37(78)29(15-73)88-52)50(86)65-21(3)35(76)20(2)46(82)69-33(22(4)74)48(84)62-9-7-31-66-27(17-94-31)51-67-26(16-95-51)47(83)61-8-6-10-93-5/h13,16-18,20-24,28-29,33-42,52-53,63,72-74,76-80H,6-12,14-15,55H2,1-5H3,(H2,56,75)(H2,58,81)(H2,59,87)(H,60,64)(H,61,83)(H,62,84)(H,65,86)(H,69,82)(H,70,85)(H2,57,68,71)/t20-,21+,22+,23-,24-,28+,29-,33-,34-,35-,36+,37+,38+,39+,40-,41-,42-,52-,53-/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)NCCCSC)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
Organism
Kingdom Family Species Reference
BacteriaStreptomycetaceaeStreptomyces verticillus NIHJ 424 (FERM-P 2453 ATCC 15003) Ref.
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