Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA010376
PROPERTIES
| NPAID | NPA010376 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [Asp3, ADMAdda5, Dhb7] microcystin LR |
| FORMULA | C49H72N10O13 |
| MOLECULAR WEIGHT (Da) | 1009.1720 |
| ACCURATE MASS (Da) | 1008.5280 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Nostoc |
| ORIGIN SPECIES | sp. |
| InChIKey | LTHMLXBUIQLYAJ-HUBHJHLRSA-N |
| InChI | InChI=1S/C49H72N10O13/c1-9-33-44(65)53-30(7)43(64)58-37(22-26(2)3)46(67)59-38(48(70)71)25-41(62)55-35(16-13-21-52-49(50)51)45(66)56-34(29(6)42(63)57-36(47(68)69)19-20-40(61)54-33)18-17-27(4)23-28(5)39(72-31(8)60)24-32-14-11-10-12-15-32/h9-12,14-15,17-18,23,26,28-30,34-39H,13,16,19-22,24-25H2,1-8H3,(H,53,65)(H,54,61)(H,55,62)(H,56,66)(H,57,63)(H,58,64)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,27-23+,33-9?/t28-,29-,30+,34-,35-,36+,37-,38+,39-/m0/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)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C)CCCN=C(N)N)C(=O)O)CC(C)C)C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Beattie, Kenneth A.; Kaya, Kunimitsu; Sano, Tomoharu; Codd, Geoffrey A. Three dehydrobutyrine-containing microcystins from Nostoc Phytochemistry 1998 47 (7) 1289-1292. | ||
|---|---|---|---|
| DOI | 10.1016/s0031-9422(97)00769-3 | PMID | - |
