Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA020041
PROPERTIES
| NPAID | NPA020041 |
|---|---|
| CLUSTER ID | 3722 |
| NODE ID | 2800 |
| NAME | Bleomycin A2'-b |
| FORMULA | C53H80N18O21S2 |
| MOLECULAR WEIGHT (Da) | 1369.4620 |
| ACCURATE MASS (Da) | 1368.5187 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Streptomyces |
| ORIGIN SPECIES | verticillus |
| InChIKey | LSMWJUCWMOCWBF-CTFVQWALSA-N |
| InChI | InChI=1S/C53H80N18O21S2/c1-18-31(68-44(71-42(18)57)23(10-29(56)75)63-11-22(55)43(58)81)48(85)70-33(39(24-12-60-17-64-24)90-52-41(37(79)35(77)27(13-72)89-52)91-51-38(80)40(92-53(59)87)36(78)28(14-73)88-51)49(86)65-20(3)34(76)19(2)45(82)69-32(21(4)74)47(84)62-9-6-30-66-26(16-93-30)50-67-25(15-94-50)46(83)61-8-5-7-54/h12,15-17,19-23,27-28,32-41,51-52,63,72-74,76-80H,5-11,13-14,54-55H2,1-4H3,(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)/t19-,20+,21+,22-,23-,27-,28+,32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,51+,52-/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)NCCCN)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 |
