Compounds
| ID | Spectrum Quality | Annotated Name |
|---|
COMPOUND NPA028832
PROPERTIES
| NPAID | NPA028832 |
|---|---|
| CLUSTER ID | 1529 |
| NODE ID | 1256 |
| NAME | Bishomopalytoxin |
| FORMULA | C131H227N3O54 |
| MOLECULAR WEIGHT (Da) | 2708.2240 |
| ACCURATE MASS (Da) | 2706.5109 |
| ORIGIN ORGANISM TYPE | Bacterium |
| ORIGIN GENUS | Microcystis |
| ORIGIN SPECIES | sp. |
| InChIKey | LJQIHGIMMFWMEN-VXCGPZBCSA-N |
| InChI | InChI=1S/C131H227N3O54/c1-64(31-35-83(145)110(160)105(155)70(7)49-95-113(163)119(169)112(162)93(182-95)38-37-78(140)84(146)53-75-52-76-55-94(180-75)92(179-76)40-39-91-87(149)54-77(63-132)181-91)25-23-30-80(142)107(157)79(141)28-19-13-17-27-72(137)50-96-114(164)120(170)115(165)99(183-96)57-86(148)85(147)56-97-109(159)89(151)59-98(184-97)108(158)82(144)36-34-71(136)33-32-67(4)90(152)62-131(178)127(176)125(175)117(167)101(186-131)51-73(138)26-16-10-9-11-20-42-130-61-66(3)60-129(8,188-130)102(187-130)46-65(2)24-15-12-18-29-81(143)111(161)118(168)122(172)124(174)126-123(173)121(171)116(166)100(185-126)58-88(150)104(154)68(5)47-74(139)48-69(6)106(156)128(177)134-44-41-103(153)133-43-21-14-22-45-135/h13,17,19,23,25,27,32-33,37-38,41,44,47,65-67,69-102,104-127,135-152,154-176,178H,1,9-12,14-16,18,20-22,24,26,28-31,34-36,39-40,42-43,45-46,48-63,132H2,2-8H3,(H,133,153)(H,134,177)/b19-13+,25-23-,27-17-,33-32+,38-37-,44-41+,68-47+/t65-,66-,67-,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+,102+,104+,105+,106-,107-,108+,109-,110+,111-,112+,113-,114-,115+,116-,117-,118-,119-,120+,121+,122+,123-,124-,125+,126-,127+,129+,130-,131-/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)NCCCCCO)[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 |
