Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA000425
PROPERTIES
| NPAID | NPA000425 |
|---|---|
| CLUSTER ID | 333 |
| NODE ID | 302 |
| NAME | Not named |
| FORMULA | C49H76N10O13 |
| MOLECULAR WEIGHT (Da) | 1013.2040 |
| ACCURATE MASS (Da) | 1012.5593 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | IENVPMAERSWHAY-RNJNOEPSSA-N |
| InChI | InChI=1S/C49H76N10O13/c1-26(2)23-34(50)44(64)58-40(48(70)71)30(6)42(62)56-36(17-14-22-53-49(51)52)45(65)55-35(19-18-27(3)24-28(4)38(72-10)25-33-15-12-11-13-16-33)29(5)41(61)57-37(47(68)69)20-21-39(60)59(9)32(8)43(63)54-31(7)46(66)67/h11-13,15-16,18-19,24,26,28-31,34-38,40H,8,14,17,20-23,25,50H2,1-7,9-10H3,(H,54,63)(H,55,65)(H,56,62)(H,57,61)(H,58,64)(H,66,67)(H,68,69)(H,70,71)(H4,51,52,53)/b19-18+,27-24+/t28-,29-,30-,31+,34-,35-,36-,37+,38-,40+/m0/s1 |
| SMILES | C[C@@H](/C=C(\C)/C=C/[C@@H]([C@H](C)C(=O)N[C@H](CCC(=O)N(C)C(=C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)N)[C@H](CC1=CC=CC=C1)OC |
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 | - |
