Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027538
PROPERTIES
| NPAID | NPA027538 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Dha7]MC-HtyR |
| FORMULA | C52H72N10O13 |
| MOLECULAR WEIGHT (Da) | 1045.2050 |
| ACCURATE MASS (Da) | 1044.5280 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Anabaena |
| ORIGIN SPECIES | sp. 66 |
| InChIKey | KGAVCHMHGJSYBJ-ZNUBTALFSA-N |
| InChI | InChI=1S/C52H72N10O13/c1-28(26-29(2)41(75-7)27-35-12-9-8-10-13-35)15-21-37-30(3)44(65)61-40(50(71)72)23-24-42(64)56-32(5)46(67)57-33(6)47(68)60-39(22-18-34-16-19-36(63)20-17-34)49(70)62-43(51(73)74)31(4)45(66)59-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,29-31,33,37-41,43,63H,5,11,14,18,22-25,27H2,1-4,6-7H3,(H,56,64)(H,57,67)(H,58,69)(H,59,66)(H,60,68)(H,61,65)(H,62,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,28-26+/t29-,30-,31-,33+,37-,38-,39-,40+,41-,43+/m0/s1 |
| SMILES | C=C1NC(=O)CC[C@H](C(=O)O)NC(=O)[C@@H](C)[C@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC1=O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Namikoshi, M; Sivonen, K; Evans, W.R; Carmichael, W.W; Rouhiainen, L; Luukkainen, R; Rinehart, K.L. Structures of three new homotyrosine-containing microcystins and a new homophenylalanine variant from Anabaena sp. strain 66 Chemical Research in Toxicology 1992 5 (5) 661-666. | ||
|---|---|---|---|
| DOI | 10.1021/tx00029a011 | PMID | - |
