Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA017023
PROPERTIES
| NPAID | NPA017023 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | D-Asp3,(E)-Dhb 7]-MC-HtyY |
| FORMULA | C55H69N7O14 |
| MOLECULAR WEIGHT (Da) | 1052.1920 |
| ACCURATE MASS (Da) | 1051.4902 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | rubescens strain No80 |
| InChIKey | WIUASVUEJTVYML-LUJHZQCBSA-N |
| InChI | InChI=1S/C55H69N7O14/c1-7-40-51(69)56-34(5)50(68)60-42(24-18-35-14-19-38(63)20-15-35)52(70)62-45(55(74)75)30-48(66)58-44(28-37-16-21-39(64)22-17-37)53(71)59-41(33(4)49(67)61-43(54(72)73)25-26-47(65)57-40)23-13-31(2)27-32(3)46(76-6)29-36-11-9-8-10-12-36/h7-17,19-23,27,32-34,41-46,63-64H,18,24-26,28-30H2,1-6H3,(H,56,69)(H,57,65)(H,58,66)(H,59,71)(H,60,68)(H,61,67)(H,62,70)(H,72,73)(H,74,75)/b23-13+,31-27+,40-7+/t32-,33-,34-,41-,42-,43+,44-,45+,46-/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)CC3=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 | - |
