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CHEBI:221687 - Neopalytoxin

ChEBI IDCHEBI:221687
ChEBI NameNeopalytoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC129H221N3O53
Net Charge0
Average Mass2662.155
Monoisotopic Mass2660.46903
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/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
InChIInChI=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
InChIKeyRTVMXMYSQQSLGF-NGURBKPLSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (16678305)
ChEBI Ontology
Outgoing Relation(s)
Neopalytoxin (CHEBI:221687) is a C-glycosyl compound (CHEBI:20857)
IUPAC Name 
5-[(E,3R,4S)-5-[(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]-3,4-dihydroxy-2-methylpent-1-enyl]-N-[(E)-3-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3-methyloxolane-2-carboxamide
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