Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA020040
PROPERTIES
| NPAID | NPA020040 |
|---|---|
| CLUSTER ID | 3710 |
| NODE ID | 2791 |
| NAME | Bleomycin B2 |
| FORMULA | C55H84N20O21S2 |
| MOLECULAR WEIGHT (Da) | 1425.5300 |
| ACCURATE MASS (Da) | 1424.5561 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Streptomyces |
| ORIGIN SPECIES | verticillus |
| InChIKey | NBLHOLNNKJBEDC-XOGQCRKLSA-N |
| InChI | InChI=1S/C55H84N20O21S2/c1-19-32(72-45(75-43(19)58)24(11-30(57)79)67-12-23(56)44(59)85)49(89)74-34(40(25-13-63-18-68-25)94-53-42(38(83)36(81)28(14-76)93-53)95-52-39(84)41(96-55(62)91)37(82)29(15-77)92-52)50(90)69-21(3)35(80)20(2)46(86)73-33(22(4)78)48(88)65-10-7-31-70-27(17-97-31)51-71-26(16-98-51)47(87)64-8-5-6-9-66-54(60)61/h13,16-18,20-24,28-29,33-42,52-53,67,76-78,80-84H,5-12,14-15,56H2,1-4H3,(H2,57,79)(H2,59,85)(H2,62,91)(H,63,68)(H,64,87)(H,65,88)(H,69,90)(H,73,86)(H,74,89)(H2,58,72,75)(H4,60,61,66)/t20-,21+,22+,23-,24-,28-,29+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,52+,53-/m0/s1 |
| SMILES | CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCCCN=C(N)N)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Takita T; Muraoka Y; Yoshioka T; Fujii A; Maeda K The chemistry of bleomycin. IX. The structures of bleomycin and phleomycin. Journal of Antibiotics 1972 25 (12) 755-7. | ||
|---|---|---|---|
| DOI | 10.7164/antibiotics.25.755 | PMID | 4119701 |
