Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA018034
PROPERTIES
| NPAID | NPA018034 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | (ADMAdda5)microcystin-LR |
| FORMULA | C50H74N10O13 |
| MOLECULAR WEIGHT (Da) | 1023.1990 |
| ACCURATE MASS (Da) | 1022.5437 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nostoc |
| ORIGIN SPECIES | sp. strain 152 |
| InChIKey | DDMJZWZMKZNCTP-RASTYGMGSA-N |
| InChI | InChI=1S/C50H74N10O13/c1-26(2)23-38-47(68)59-41(49(71)72)30(6)43(64)56-36(17-14-22-53-50(51)52)46(67)55-35(19-18-27(3)24-28(4)39(73-33(9)61)25-34-15-12-11-13-16-34)29(5)42(63)57-37(48(69)70)20-21-40(62)60(10)32(8)45(66)54-31(7)44(65)58-38/h11-13,15-16,18-19,24,26,28-31,35-39,41H,8,14,17,20-23,25H2,1-7,9-10H3,(H,54,66)(H,55,67)(H,56,64)(H,57,63)(H,58,65)(H,59,68)(H,69,70)(H,71,72)(H4,51,52,53)/b19-18+,27-24+/t28-,29-,30-,31+,35-,36-,37+,38-,39-,41+/m0/s1 |
| SMILES | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Namikoshi, Michio; Rinehart, Kenneth L.; Sakai, Ryuichi; Sivonen, Kaarina; Carmichael, Wayne. W. Structures of Three New Cyclic Heptapeptide Hepatotoxins Produced by the Cyanobacterium (Blue-Green Alga) Nostoc sp. Strain 152 Journal of Organic Chemistry 1990 55 (25) 6135-6139. | ||
|---|---|---|---|
| DOI | 10.1021/jo00312a019 | PMID | - |
