Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00011428492 | Gold | 3 |
COMPOUND NPA028657
PROPERTIES
| NPAID | NPA028657 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3]MC-RR |
| FORMULA | C48H73N13O12 |
| MOLECULAR WEIGHT (Da) | 1024.1910 |
| ACCURATE MASS (Da) | 1023.5502 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Oscillatoria |
| ORIGIN SPECIES | agardhii |
| InChIKey | UNKUVURYGRFCIZ-LTPNNWFFSA-N |
| InChI | InChI=1S/C48H73N13O12/c1-26(23-27(2)37(73-7)24-31-13-9-8-10-14-31)17-18-32-28(3)40(64)59-35(45(69)70)19-20-39(63)61(6)30(5)42(66)55-29(4)41(65)58-34(16-12-22-54-48(51)52)44(68)60-36(46(71)72)25-38(62)56-33(43(67)57-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,27-29,32-37H,5,11-12,15-16,19-22,24-25H2,1-4,6-7H3,(H,55,66)(H,56,62)(H,57,67)(H,58,65)(H,59,64)(H,60,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Meriluoto JA; Sandström A; Eriksson JE; Remaud G; Craig AG; Chattopadhyaya J Structure and toxicity of a peptide hepatotoxin from the cyanobacterium Oscillatoria agardhii. Toxicon 1989 27 (9) 1021-1034. | ||
|---|---|---|---|
| DOI | 10.1016/0041-0101(89)90153-0 | PMID | 2508270 |
