Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA023276
PROPERTIES
| NPAID | NPA023276 |
|---|---|
| CLUSTER ID | 7013 |
| NODE ID | 4831 |
| NAME | Bacillibactin B |
| FORMULA | C39H44N6O19 |
| MOLECULAR WEIGHT (Da) | 900.8040 |
| ACCURATE MASS (Da) | 900.2661 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Bacillus |
| ORIGIN SPECIES | sp. PKU-MA00093 |
| InChIKey | LDEIYMWHXAQJSA-BDVHUIKKSA-N |
| InChI | InChI=1S/C39H44N6O19/c1-16(46)28(43-25(50)13-40-34(56)19-7-4-10-22(47)31(19)53)38(61)64-18(3)30(45-27(52)15-42-36(58)21-9-6-12-24(49)33(21)55)39(62)63-17(2)29(37(59)60)44-26(51)14-41-35(57)20-8-5-11-23(48)32(20)54/h4-12,16-18,28-30,46-49,53-55H,13-15H2,1-3H3,(H,40,56)(H,41,57)(H,42,58)(H,43,50)(H,44,51)(H,45,52)(H,59,60)/t16-,17-,18-,28+,29+,30+/m1/s1 |
| SMILES | C[C@H]([C@@H](C(=O)O[C@H](C)[C@@H](C(=O)O[C@H](C)[C@@H](C(=O)O)NC(=O)CNC(=O)C1=C(C(=CC=C1)O)O)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Zhou, Mengjie; Liu, Fawang; Yang, Xiaoyan; Jin, Jing; Dong, Xin; Zeng, Ke-Wu; Liu, Dong; Zhang, Yingtao; Ma, Ming; Yang, Donghui Bacillibactin and bacillomycin analogues with cytotoxicities against human cancer cell lines from marine bacillus sp. PKU-MA00093 and PKU-MA00092 Marine Drugs 2018 16 (1) None. | ||
|---|---|---|---|
| DOI | 10.3390/md16010022 | PMID | 29320403 |
