Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA002920
PROPERTIES
| NPAID | NPA002920 |
|---|---|
| CLUSTER ID | 334 |
| NODE ID | 303 |
| NAME | Seco[D-Asp(3)]microcystin-RR |
| FORMULA | C48H75N13O13 |
| MOLECULAR WEIGHT (Da) | 1042.2060 |
| ACCURATE MASS (Da) | 1041.5607 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | rubescens |
| InChIKey | RDMMSXPNHDOGME-LTPNNWFFSA-N |
| InChI | InChI=1S/C48H75N13O13/c1-26(23-27(2)37(74-7)24-31-13-9-8-10-14-31)17-18-32(28(3)40(65)60-35(45(70)71)19-20-38(63)53-6)58-43(68)33(15-11-21-54-47(49)50)57-39(64)25-36(46(72)73)61-44(69)34(16-12-22-55-48(51)52)59-41(66)29(4)56-42(67)30(5)62/h8-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-7H3,(H,53,63)(H,56,67)(H,57,64)(H,58,68)(H,59,66)(H,60,65)(H,61,69)(H,70,71)(H,72,73)(H4,49,50,54)(H4,51,52,55)/b18-17+,26-23+/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1 |
| SMILES | C[C@@H](/C=C(\C)/C=C/[C@@H]([C@H](C)C(=O)N[C@H](CCC(=O)NC)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)NC(=O)C(=O)C)[C@H](CC1=CC=CC=C1)OC |
ORIGINAL ISOLATION REFERENCE
| CITATION | Grach-Pogrebinsky, Olga; Sedmak, Bojan; Carmeli, Shmuel Seco[D-Asp3]microcystin-RR and [D-Asp3,D-Glu(OMe)6]microcystin-RR, two new microcystins from a toxic water bloom of the cyanobacterium planktothrixrubescens Journal of Natural Products 2004 67 (3) 337-342. | ||
|---|---|---|---|
| DOI | 10.1021/np034036r | PMID | - |
