Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027536
PROPERTIES
| NPAID | NPA027536 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Dha7]MC-HphR |
| FORMULA | C52H72N10O12 |
| MOLECULAR WEIGHT (Da) | 1029.2060 |
| ACCURATE MASS (Da) | 1028.5331 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Anabaena |
| ORIGIN SPECIES | sp. 66 |
| InChIKey | DCAGLOYSRZSAJK-ZIHFDJJESA-N |
| InChI | InChI=1S/C52H72N10O12/c1-29(27-30(2)41(74-7)28-36-17-12-9-13-18-36)20-22-37-31(3)44(64)61-40(50(70)71)24-25-42(63)56-33(5)46(66)57-34(6)47(67)60-39(23-21-35-15-10-8-11-16-35)49(69)62-43(51(72)73)32(4)45(65)59-38(48(68)58-37)19-14-26-55-52(53)54/h8-13,15-18,20,22,27,30-32,34,37-41,43H,5,14,19,21,23-26,28H2,1-4,6-7H3,(H,56,63)(H,57,66)(H,58,68)(H,59,65)(H,60,67)(H,61,64)(H,62,69)(H,70,71)(H,72,73)(H4,53,54,55)/b22-20+,29-27+/t30-,31-,32-,34+,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=CC=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 | - |
