Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA027567
PROPERTIES
| NPAID | NPA027567 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,DMAdda5]MC‐HtyR |
| FORMULA | C51H70N10O13 |
| MOLECULAR WEIGHT (Da) | 1031.1780 |
| ACCURATE MASS (Da) | 1030.5124 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | sp. |
| InChIKey | BMYLDJWLCUBHCY-SMHKPUPISA-N |
| InChI | InChI=1S/C51H70N10O13/c1-28(25-29(2)41(63)26-34-11-8-7-9-12-34)14-20-36-30(3)44(66)59-39(49(71)72)22-23-43(65)61(6)32(5)46(68)55-31(4)45(67)58-38(21-17-33-15-18-35(62)19-16-33)48(70)60-40(50(73)74)27-42(64)56-37(47(69)57-36)13-10-24-54-51(52)53/h7-9,11-12,14-16,18-20,25,29-31,36-41,62-63H,5,10,13,17,21-24,26-27H2,1-4,6H3,(H,55,68)(H,56,64)(H,57,69)(H,58,67)(H,59,66)(H,60,70)(H,71,72)(H,73,74)(H4,52,53,54)/b20-14+,28-25+/t29-,30-,31+,36-,37-,38-,39+,40+,41-/m0/s1 |
| SMILES | C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CCC2=CC=C(O)C=C2)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@@H](O)CC2=CC=CC=C2)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
ORIGINAL ISOLATION REFERENCE
| CITATION | Welker M; Christiansen G; von Döhren H Diversity of coexisting Planktothrix (cyanobacteria) chemotypes deduced by mass spectral analysis of microystins and other oligopeptides. Archives of Microbiology 2004 182 (4) 288-298. | ||
|---|---|---|---|
| DOI | 10.1007/s00203-004-0711-3 | PMID | 15322739 |
