Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA018753
PROPERTIES
| NPAID | NPA018753 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | (E)-Dhb-microcystin-HilR |
| FORMULA | C49H74N10O12 |
| MOLECULAR WEIGHT (Da) | 995.1890 |
| ACCURATE MASS (Da) | 994.5488 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | rubescens |
| InChIKey | CJBURLKHSGYKKJ-LTCXHXEJSA-N |
| InChI | InChI=1S/C49H74N10O12/c1-9-27(3)24-37-46(66)59-38(48(69)70)26-41(61)55-35(17-14-22-52-49(50)51)45(65)56-34(19-18-28(4)23-29(5)39(71-8)25-32-15-12-11-13-16-32)30(6)42(62)57-36(47(67)68)20-21-40(60)54-33(10-2)44(64)53-31(7)43(63)58-37/h10-13,15-16,18-19,23,27,29-31,34-39H,9,14,17,20-22,24-26H2,1-8H3,(H,53,64)(H,54,60)(H,55,61)(H,56,65)(H,57,62)(H,58,63)(H,59,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,28-23+,33-10+/t27-,29-,30-,31+,34?,35-,36+,37-,38+,39-/m0/s1 |
| SMILES | CC[C@H](C)C[C@H]1C(=O)N[C@H](CC(=O)N[C@H](C(=O)NC([C@@H](C(=O)N[C@H](CCC(=O)N/C(=C/C)/C(=O)N[C@@H](C(=O)N1)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Sano, Tomoharu; Takagi, Hiroo; Kaya, Kunimitsu A Dhb-microcystin from the filamentous cyanobacterium Planktothrix rubescens Phytochemistry 2004 65 (14) 2159-2162. | ||
|---|---|---|---|
| DOI | 10.1016/j.phytochem.2004.03.034 | PMID | 15279989 |
