Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA012877
PROPERTIES
| NPAID | NPA012877 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | D-Asp3,(E)-Dhb7]-MC-HtyHty |
| FORMULA | C56H71N7O14 |
| MOLECULAR WEIGHT (Da) | 1066.2190 |
| ACCURATE MASS (Da) | 1065.5059 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | rubescens strain No80 |
| InChIKey | DGGUSUVUIGDKFF-YUYCDPAVSA-N |
| InChI | InChI=1S/C56H71N7O14/c1-7-41-52(70)57-35(5)51(69)61-44(26-19-37-16-22-40(65)23-17-37)54(72)63-46(56(75)76)31-49(67)59-43(25-18-36-14-20-39(64)21-15-36)53(71)60-42(34(4)50(68)62-45(55(73)74)27-28-48(66)58-41)24-13-32(2)29-33(3)47(77-6)30-38-11-9-8-10-12-38/h7-17,20-24,29,33-35,42-47,64-65H,18-19,25-28,30-31H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)/b24-13+,32-29+,41-7+/t33-,34-,35-,42-,43-,44-,45+,46+,47-/m0/s1 |
| SMILES | C/C=C/1\C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCC3=CC=C(C=C3)O)C(=O)O)CCC4=CC=C(C=C4)O)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Christiansen, G; Yoshida, W.Y; Blom, J.F; Portmann, C; Gademann, K; Hemscheidt, T; Kurmayer R. Isolation and Structure Determination of Two Microcystins and Sequence Comparison of the McyABC Adenylation Domains in Planktothrix Species Journal of Natural Products 2008 71 (11) 1881-1886. | ||
|---|---|---|---|
| DOI | 10.1021/np800397u | PMID | - |
