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CHEBI:221668 - Deoxypalytoxin

ChEBI IDCHEBI:221668
ChEBI NameDeoxypalytoxin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC129H223N3O53
Net Charge0
Average Mass2664.171
Monoisotopic Mass2662.48468
SMILESC=C(/C=C\C[C@@H](O)[C@@H](O)[C@H](O)C/C=C/C=C\CC[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)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
InChIInChI=1S/C129H223N3O53/c1-63(31-35-81(142)108(157)103(152)69(7)49-94-112(161)118(167)111(160)92(180-94)38-37-76(137)82(143)52-73-51-74-54-93(177-73)90(176-74)40-39-89-85(146)53-75(62-130)178-89)25-22-29-78(139)105(154)77(138)27-18-12-9-13-20-30-91-110(159)117(166)113(162)97(179-91)56-84(145)83(144)55-95-107(156)87(148)58-96(181-95)106(155)80(141)36-34-70(134)33-32-66(4)88(149)61-129(175)125(173)123(172)115(164)99(183-129)50-71(135)26-17-11-10-14-21-42-128-60-65(3)59-127(8,185-128)100(184-128)46-64(2)24-16-15-19-28-79(140)109(158)116(165)120(169)122(171)124-121(170)119(168)114(163)98(182-124)57-86(147)102(151)67(5)47-72(136)48-68(6)104(153)126(174)132-44-41-101(150)131-43-23-45-133/h9,12-13,18,22,25,32-33,37-38,41,44,47,64-66,68-100,102-125,133-149,151-173,175H,1,10-11,14-17,19-21,23-24,26-31,34-36,39-40,42-43,45-46,48-62,130H2,2-8H3,(H,131,150)(H,132,174)/b13-9-,18-12+,25-22-,33-32+,38-37-,44-41+,67-47+/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+,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
InChIKeyGNUXTROKUYRQMR-DJTXWYTBSA-N
Species of MetaboliteComponentSourceComments
Microcystisspecies (ncbitaxon:1127) - PubMed (16678305)
ChEBI Ontology
Outgoing Relation(s)
Deoxypalytoxin (CHEBI:221668) 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-[(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]-8,9,10,17,18,19-hexahydroxy-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-(3-hydroxypropylamino)-3-oxoprop-1-enyl]-3,7-dimethyldec-6-enamide
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