Compounds
ID | Spectrum Quality | Annotated Name |
---|
COMPOUND NPA028673
PROPERTIES
NPAID | NPA028673 |
---|---|
CLUSTER ID | 50 |
NODE ID | 46 |
NAME | [D-Asp3,D-MeO-Glu6]MC-HtyR |
FORMULA | C53H74N10O13 |
MOLECULAR WEIGHT (Da) | 1059.2320 |
ACCURATE MASS (Da) | 1058.5437 |
ORIGIN ORGANISM TYPE | Bacterium |
ORIGIN GENUS | Planktothrix |
ORIGIN SPECIES | sp. |
InChIKey | QHVWVRZVAONQRC-IXKKHWRDSA-N |
InChI | InChI=1S/C53H74N10O13/c1-30(27-31(2)43(75-7)28-36-13-10-9-11-14-36)16-22-38-32(3)46(67)61-41(52(74)76-8)24-25-45(66)63(6)34(5)48(69)57-33(4)47(68)60-40(23-19-35-17-20-37(64)21-18-35)50(71)62-42(51(72)73)29-44(65)58-39(49(70)59-38)15-12-26-56-53(54)55/h9-11,13-14,16-18,20-22,27,31-33,38-43,64H,5,12,15,19,23-26,28-29H2,1-4,6-8H3,(H,57,69)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,71)(H,72,73)(H4,54,55,56)/b22-16+,30-27+/t31-,32-,33+,38-,39-,40-,41+,42+,43-/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](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)OC)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. | ||
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DOI | 10.1007/s00203-004-0711-3 | PMID | 15322739 |