Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA020036
PROPERTIES
| NPAID | NPA020036 |
|---|---|
| CLUSTER ID | 3722 |
| NODE ID | 2800 |
| NAME | Bleomycin A2 |
| FORMULA | C55H84N17O21S3+ |
| MOLECULAR WEIGHT (Da) | 1415.5760 |
| ACCURATE MASS (Da) | 1414.5184 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Streptomyces |
| ORIGIN SPECIES | verticillus |
| InChIKey | OYVAGSVQBOHSSS-UAPAGMARSA-O |
| InChI | InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-16,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87,88)/p+1/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/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)NCCC[S+](C)C)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 |
