Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028831
PROPERTIES
| NPAID | NPA028831 |
|---|---|
| CLUSTER ID | 1529 |
| NODE ID | 1256 |
| NAME | Homopalytoxin |
| FORMULA | C130H225N3O54 |
| MOLECULAR WEIGHT (Da) | 2694.1970 |
| ACCURATE MASS (Da) | 2692.4952 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | GDKFXCQRNWUOIE-LKMPUFGSSA-N |
| InChI | InChI=1S/C130H225N3O54/c1-63(30-34-82(144)109(159)104(154)69(7)48-94-112(162)118(168)111(161)92(181-94)37-36-77(139)83(145)52-74-51-75-54-93(179-74)91(178-75)39-38-90-86(148)53-76(62-131)180-90)24-22-29-79(141)106(156)78(140)27-18-13-16-26-71(136)49-95-113(163)119(169)114(164)98(182-95)56-85(147)84(146)55-96-108(158)88(150)58-97(183-96)107(157)81(143)35-33-70(135)32-31-66(4)89(151)61-130(177)126(175)124(174)116(166)100(185-130)50-72(137)25-15-10-9-11-19-41-129-60-65(3)59-128(8,187-129)101(186-129)45-64(2)23-14-12-17-28-80(142)110(160)117(167)121(171)123(173)125-122(172)120(170)115(165)99(184-125)57-87(149)103(153)67(5)46-73(138)47-68(6)105(155)127(176)133-43-40-102(152)132-42-20-21-44-134/h13,16,18,22,24,26,31-32,36-37,40,43,46,64-66,68-101,103-126,134-151,153-175,177H,1,9-12,14-15,17,19-21,23,25,27-30,33-35,38-39,41-42,44-45,47-62,131H2,2-8H3,(H,132,152)(H,133,176)/b18-13+,24-22-,26-16-,32-31+,37-36-,43-40+,67-46+/t64-,65-,66-,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+,101+,103+,104+,105-,106-,107+,108-,109+,110-,111+,112-,113-,114+,115-,116-,117-,118-,119+,120+,121+,122-,123-,124+,125-,126+,128+,129-,130-/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/[C@H](O)C[C@@H](C)[C@H](O)C(=O)N/C=C/C(=O)NCCCCO)[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 |
