Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028671
PROPERTIES
| NPAID | NPA028671 |
|---|---|
| CLUSTER ID | 50 |
| NODE ID | 46 |
| NAME | [D-Asp3,Mser7]MC‐LR |
| FORMULA | C48H74N10O13 |
| MOLECULAR WEIGHT (Da) | 999.1770 |
| ACCURATE MASS (Da) | 998.5437 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Planktothrix |
| ORIGIN SPECIES | sp. |
| InChIKey | HBXZQNYNISTYMB-PRSKPVKISA-N |
| InChI | InChI=1S/C48H74N10O13/c1-26(2)21-35-44(65)57-36(47(69)70)24-39(60)53-33(15-12-20-51-48(49)50)43(64)54-32(17-16-27(3)22-28(4)38(71-8)23-31-13-10-9-11-14-31)29(5)41(62)55-34(46(67)68)18-19-40(61)58(7)37(25-59)45(66)52-30(6)42(63)56-35/h9-11,13-14,16-17,22,26,28-30,32-38,59H,12,15,18-21,23-25H2,1-8H3,(H,52,66)(H,53,60)(H,54,64)(H,55,62)(H,56,63)(H,57,65)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,27-22+/t28-,29-,30+,32-,33-,34+,35-,36+,37-,38-/m0/s1 |
| SMILES | CO[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)C[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C |
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 |
