Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027537
PROPERTIES
| NPAID | NPA027537 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,Dha7]MC-HtyR |
| FORMULA | C51H70N10O13 |
| MOLECULAR WEIGHT (Da) | 1031.1780 |
| ACCURATE MASS (Da) | 1030.5124 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Anabaena |
| ORIGIN SPECIES | sp. 66 |
| InChIKey | HNBGKQBQBJXYNW-MRZPJGPASA-N |
| InChI | InChI=1S/C51H70N10O13/c1-28(25-29(2)41(74-6)26-34-11-8-7-9-12-34)14-20-36-30(3)44(65)60-39(49(70)71)22-23-42(63)55-31(4)45(66)56-32(5)46(67)59-38(21-17-33-15-18-35(62)19-16-33)48(69)61-40(50(72)73)27-43(64)57-37(47(68)58-36)13-10-24-54-51(52)53/h7-9,11-12,14-16,18-20,25,29-30,32,36-41,62H,4,10,13,17,21-24,26-27H2,1-3,5-6H3,(H,55,63)(H,56,66)(H,57,64)(H,58,68)(H,59,67)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-14+,28-25+/t29-,30-,32+,36-,37-,38-,39+,40+,41-/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[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 | - |
