Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028833
PROPERTIES
| NPAID | NPA028833 |
|---|---|
| CLUSTER ID | 1529 |
| NODE ID | 1256 |
| NAME | Neopalytoxin |
| FORMULA | C129H221N3O53 |
| MOLECULAR WEIGHT (Da) | 2662.1550 |
| ACCURATE MASS (Da) | 2660.4690 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | RTVMXMYSQQSLGF-NGURBKPLSA-N |
| InChI | InChI=1S/C129H221N3O53/c1-62(29-33-81(142)107(156)103(152)67(6)47-93-110(159)116(165)109(158)91(179-93)36-35-76(137)82(143)51-73-50-74-53-92(176-73)90(175-74)38-37-89-85(146)52-75(61-130)177-89)23-20-28-78(139)104(153)77(138)26-18-13-16-25-70(135)48-94-111(160)117(166)112(161)97(180-94)55-84(145)83(144)54-95-106(155)87(148)57-96(181-95)105(154)80(141)34-32-69(134)31-30-65(4)88(149)60-129(174)125(172)122(171)114(163)99(183-129)49-71(136)24-15-10-9-11-19-40-128-59-64(3)58-127(8,185-128)100(184-128)44-63(2)22-14-12-17-27-79(140)108(157)115(164)119(168)121(170)124-120(169)118(167)113(162)98(182-124)56-86(147)102(151)66(5)45-72-46-68(7)123(178-72)126(173)132-42-39-101(150)131-41-21-43-133/h13,16,18,20,23,25,30-31,35-36,39,42,45,63-65,67-100,102-125,133-149,151-172,174H,1,9-12,14-15,17,19,21-22,24,26-29,32-34,37-38,40-41,43-44,46-61,130H2,2-8H3,(H,131,150)(H,132,173)/b18-13+,23-20-,25-16-,31-30+,36-35-,42-39+,66-45+/t63-,64-,65-,67+,68?,69+,70+,71-,72?,73-,74+,75-,76+,77+,78+,79+,80+,81-,82+,83+,84+,85+,86-,87+,88-,89+,90+,91+,92-,93+,94-,95+,96-,97+,98+,99+,100+,102+,103+,104-,105+,106-,107+,108-,109+,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120-,121-,122+,123?,124-,125+,127+,128-,129-/m0/s1 |
| SMILES | C=C(/C=C\C[C@@H](O)[C@@H](O)[C@H](O)C/C=C/C=C\[C@@H](O)C[C@@H]1O[C@H](C[C@@H](O)[C@H](O)C[C@H]2O[C@H]([C@H](O)[C@H](O)CC[C@H](O)/C=C/[C@H](C)[C@@H](O)C[C@]3(O)O[C@H](C[C@@H](O)CCCCCCC[C@@]45C[C@@H](C)C[C@@](C)(O4)[C@@H](C[C@@H](C)CCCCC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]4O[C@H](C[C@H](O)[C@H](O)/C(C)=C/C6CC(C)C(C(=O)N/C=C/C(=O)NCCCO)O6)[C@H](O)[C@@H](O)[C@@H]4O)O5)[C@H](O)[C@@H](O)[C@H]3O)C[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)CC[C@H](O)[C@@H](O)[C@H](O)[C@H](C)C[C@H]1O[C@H](/C=C\[C@@H](O)[C@H](O)C[C@@H]2C[C@@H]3C[C@H](O2)[C@@H](CC[C@H]2O[C@H](CN)C[C@H]2O)O3)[C@@H](O)[C@H](O)[C@H]1O |
ORIGINAL ISOLATION REFERENCE
| CITATION | Welker M; Marsálek B; Sejnohová L; von Döhren H Detection and identification of oligopeptides in Microcystis (cyanobacteria) colonies: toward an understanding of metabolic diversity. Peptides 2006 27 (9) 2090-2103. | ||
|---|---|---|---|
| DOI | 10.1016/j.peptides.2006.03.014 | PMID | 16678305 |
