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CHEBI:221680 - Bishomopalytoxin

ChEBI IDCHEBI:221680
ChEBI NameBishomopalytoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC131H227N3O54
Net Charge0
Average Mass2708.224
Monoisotopic Mass2706.51089
SMILESC=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
InChIInChI=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
InChIKeyLJQIHGIMMFWMEN-VXCGPZBCSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (16678305)
ChEBI Ontology
Outgoing Relation(s)
Bishomopalytoxin (CHEBI:221680) is a terpene glycoside (CHEBI:61777)
IUPAC Name 
(E,2S,3R,5R,8R,9S)-10-[(2R,3R,4R,5S,6R)-6-[(1S,2R,3S,4S,5R,11S)-12-[(1R,3S,5S,7R)-5-[(8S)-9-[(2R,3R,4R,5R,6S)-6-[(E,2S,3S,6S,9R,10R)-10-[(2S,4R,5S,6R)-6-[(2R,3R)-4-[(2R,3S,4R,5R,6S)-6-[(2S,3Z,5E,8R,9S,10R,12Z,17S,18R,19R,20R)-21-[(2R,3R,4R,5S,6R)-6-[(Z,3R,4R)-5-[(1S,3R,5R,7R)-7-[2-[(2R,3R,5S)-5-(aminomethyl)-3-hydroxyoxolan-2-yl]ethyl]-2,6-dioxabicyclo[3.2.1]octan-3-yl]-3,4-dihydroxypent-1-enyl]-3,4,5-trihydroxyoxan-2-yl]-2,8,9,10,17,18,19-heptahydroxy-20-methyl-14-methylidenehenicosa-3,5,12-trienyl]-3,4,5-trihydroxyoxan-2-yl]-2,3-dihydroxybutyl]-4,5-dihydroxyoxan-2-yl]-2,6,9,10-tetrahydroxy-3-methyldec-4-enyl]-3,4,5,6-tetrahydroxyoxan-2-yl]-8-hydroxynonyl]-1,3-dimethyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-1,2,3,4,5-pentahydroxy-11-methyldodecyl]-3,4,5-trihydroxyoxan-2-yl]-2,5,8,9-tetrahydroxy-N-[(E)-3-(5-hydroxypentylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide
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