Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00011428500 | Gold | 3 |
COMPOUND NPA016189
PROPERTIES
| NPAID | NPA016189 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | Microcystin-HilR |
| FORMULA | C50H76N10O12 |
| MOLECULAR WEIGHT (Da) | 1009.2160 |
| ACCURATE MASS (Da) | 1008.5644 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | PJPFCNPJHGMQBK-JBMDVVCNSA-N |
| InChI | InChI=1S/C50H76N10O12/c1-11-27(2)25-38-47(67)59-41(49(70)71)31(6)43(63)56-36(18-15-23-53-50(51)52)46(66)55-35(20-19-28(3)24-29(4)39(72-10)26-34-16-13-12-14-17-34)30(5)42(62)57-37(48(68)69)21-22-40(61)60(9)33(8)45(65)54-32(7)44(64)58-38/h12-14,16-17,19-20,24,27,29-32,35-39,41H,8,11,15,18,21-23,25-26H2,1-7,9-10H3,(H,54,65)(H,55,66)(H,56,63)(H,57,62)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,51,52,53)/b20-19+,28-24+/t27-,29-,30-,31-,32+,35?,36-,37+,38-,39-,41?/m0/s1 |
| SMILES | CC[C@H](C)C[C@H]1C(=O)NC([C@@H](C(=O)N[C@H](C(=O)NC([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N1)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Namikoshi; Sun; Choi; Rinehart; Carmichael; Evans; Beasley Seven more microcystins from Homer Lake cells: Application of the general method for structure assignment of peptides containing α,β-dehydroamine acid unit(s) Journal of Organic Chemistry 1995 60 (12) 3671-3679. | ||
|---|---|---|---|
| DOI | 10.1021/jo00117a017 | PMID | - |
