Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00000577822 | Gold | 3 |
COMPOUND NPA004745
PROPERTIES
| NPAID | NPA004745 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | (D-Asp3,ADMAdda5)microcystin-LR |
| FORMULA | C49H72N10O13 |
| MOLECULAR WEIGHT (Da) | 1009.1720 |
| ACCURATE MASS (Da) | 1008.5280 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nostoc |
| ORIGIN SPECIES | sp. strain 152 |
| InChIKey | PLFFZWBHDRTEHV-VLVYYTPOSA-N |
| InChI | InChI=1S/C49H72N10O13/c1-26(2)22-37-46(67)58-38(48(70)71)25-40(61)54-35(16-13-21-52-49(50)51)45(66)55-34(18-17-27(3)23-28(4)39(72-32(8)60)24-33-14-11-10-12-15-33)29(5)42(63)56-36(47(68)69)19-20-41(62)59(9)31(7)44(65)53-30(6)43(64)57-37/h10-12,14-15,17-18,23,26,28-30,34-39H,7,13,16,19-22,24-25H2,1-6,8-9H3,(H,53,65)(H,54,61)(H,55,66)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-23+/t28-,29-,30+,34-,35-,36+,37-,38+,39-/m0/s1 |
| SMILES | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[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)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 | - |
