Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027539
PROPERTIES
| NPAID | NPA027539 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Ser7]MC-HtyR |
| FORMULA | C52H74N10O14 |
| MOLECULAR WEIGHT (Da) | 1063.2200 |
| ACCURATE MASS (Da) | 1062.5386 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Anabaena |
| ORIGIN SPECIES | sp. 66 |
| InChIKey | XDDLLCZTPLZHNO-ZOIKCHQHSA-N |
| InChI | InChI=1S/C52H74N10O14/c1-28(25-29(2)41(76-6)26-34-11-8-7-9-12-34)14-20-36-30(3)44(66)61-39(50(72)73)22-23-42(65)57-40(27-63)49(71)56-32(5)46(68)60-38(21-17-33-15-18-35(64)19-16-33)48(70)62-43(51(74)75)31(4)45(67)59-37(47(69)58-36)13-10-24-55-52(53)54/h7-9,11-12,14-16,18-20,25,29-32,36-41,43,63-64H,10,13,17,21-24,26-27H2,1-6H3,(H,56,71)(H,57,65)(H,58,69)(H,59,67)(H,60,68)(H,61,66)(H,62,70)(H,72,73)(H,74,75)(H4,53,54,55)/b20-14+,28-25+/t29-,30-,31-,32+,36-,37-,38-,39+,40-,41-,43+/m0/s1 |
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=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)NC(=O)[C@H](CO)NC(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C |
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 | - |
