Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028715
PROPERTIES
| NPAID | NPA028715 |
|---|---|
| CLUSTER ID | 1529 |
| NODE ID | 1256 |
| NAME | (42S-50R)42-hydroxypalytoxin |
| FORMULA | C129H223N3O55 |
| MOLECULAR WEIGHT (Da) | 2696.1690 |
| ACCURATE MASS (Da) | 2694.4745 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Trichodesmium |
| ORIGIN SPECIES | tuberculosa |
| InChIKey | AFGYWOQMAMWZKR-AXGWGWBPSA-N |
| InChI | InChI=1S/C129H223N3O55/c1-61(29-33-80(143)106(158)101(153)67(7)47-92-110(162)115(167)109(161)90(181-92)36-35-74(137)81(144)50-71-49-72-52-91(179-71)89(178-72)38-37-88-84(147)51-73(60-130)180-88)23-20-28-76(139)103(155)75(138)25-18-13-15-24-69(135)48-93-111(163)116(168)112(164)96(182-93)54-83(146)82(145)53-94-105(157)86(149)56-95(183-94)104(156)79(142)34-32-68(134)31-30-64(4)87(150)59-129(177)125(175)122(174)121(173)124(186-129)108(160)78(141)27-16-10-9-11-19-40-128-58-63(3)57-127(8,187-128)98(185-128)44-62(2)22-14-12-17-26-77(140)107(159)114(166)118(170)120(172)123-119(171)117(169)113(165)97(184-123)55-85(148)100(152)65(5)45-70(136)46-66(6)102(154)126(176)132-42-39-99(151)131-41-21-43-133/h13,15,18,20,23-24,30-31,35-36,39,42,45,62-64,66-98,100-125,133-150,152-175,177H,1,9-12,14,16-17,19,21-22,25-29,32-34,37-38,40-41,43-44,46-60,130H2,2-8H3,(H,131,151)(H,132,176)/b18-13+,23-20-,24-15-,31-30+,36-35-,42-39+,65-45+/t62-,63-,64-,66+,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+,100+,101+,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@@H](O)[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)NCCCO)[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 | Ciminiello P; Dell'aversano C; Dello Iacovo E; Fattorusso E; Forino M; Grauso L; Tartaglione L; Florio C; Lorenzon P; De Bortoli M; Tubaro A; Poli M; Bignami G Stereostructure and biological activity of 42-hydroxy-palytoxin: a new palytoxin analogue from Hawaiian Palythoa subspecies. Chemical Research in Toxicology 2009 22 (11) 1851-1859. | ||
|---|---|---|---|
| DOI | 10.1021/tx900259v | PMID | 19852440 |
