Compounds
| ID | Spectrum Quality | Annotated Name |
|---|---|---|
| CCMSLIB00005730114 | Gold | 3 |
| CCMSLIB00005730217 | Gold | 3 |
| CCMSLIB00005731530 | Gold | 3 |
| CCMSLIB00005731779 | Gold | 3 |
| CCMSLIB00005731821 | Gold | 3 |
| CCMSLIB00005732739 | Gold | 3 |
| CCMSLIB00005733305 | Gold | 3 |
| CCMSLIB00005733385 | Gold | 3 |
| CCMSLIB00005733416 | Gold | 3 |
| CCMSLIB00005733707 | Gold | 3 |
| CCMSLIB00005734041 | Gold | 3 |
| CCMSLIB00005735457 | Gold | 3 |
| CCMSLIB00005736127 | Gold | 3 |
| CCMSLIB00005736392 | Gold | 3 |
COMPOUND NPA010586
PROPERTIES
| NPAID | NPA010586 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | DHBmicrocystin-RR |
| FORMULA | C48H73N13O12 |
| MOLECULAR WEIGHT (Da) | 1024.1910 |
| ACCURATE MASS (Da) | 1023.5502 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Oscillatoria |
| ORIGIN SPECIES | agardhii |
| InChIKey | JIVQGWHGELHXHV-ZAMOJNFOSA-N |
| InChI | InChI=1S/C48H73N13O12/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,26-23+,31-7?/t27?,28?,29-,32?,33+,34+,35-,36-,37?/m1/s1 |
| SMILES | CC=C1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)NC(C(C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/C(C)C(CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C(=O)O)CCCN=C(N)N)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Sano, Tomoharu; Kaya, Kunimitsu A 2-amino-2-butenoic acid(Dhb)-containing microcystin isolated from oscillatoria agardhii Tetrahedron Letters 1995 36 (47) 8603-8606. | ||
|---|---|---|---|
| DOI | 10.1016/0040-4039(95)01824-2 | PMID | - |
