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CHEBI:145171 - maitotoxin-3

ChEBI IDCHEBI:145171
ChEBI Namemaitotoxin-3
Stars
Last Modified8 September 2022
SubmitterMetaboLights
DownloadsMolfile
FormulaC52H78O19S
Net Charge0
Average Mass1039.244
Monoisotopic Mass1038.48580
SMILES[H][C@@]12C=C[C@]3([H])O[C@]4([H])CC[C@]5([H])O[C@]6([H])C[C@]7([H])O[C@]8(C)CC(=C)C[C@@](C)([C@@H](O)CC(=O)CC/C=C(\C)C=C)O[C@@]8([H])C[C@@]7([H])O[C@@]6([H])[C@@H](C)CC[C@@]5([H])O[C@@]4(C)C[C@@]3([H])O[C@@]1([H])C[C@@]1([H])O[C@](O)(C[C@@H](O)CO)[C@@H](O)[C@@H](OS(=O)(=O)O)[C@]1([H])O2
InChIInChI=1S/C52H78O19S/c1-8-27(2)10-9-11-30(54)18-42(56)49(5)22-28(3)23-50(6)44(70-49)21-37-38(68-50)20-39-45(66-37)29(4)12-13-35-32(62-39)16-17-43-51(7,67-35)25-41-34(64-43)15-14-33-36(63-41)19-40-46(65-33)47(71-72(59,60)61)48(57)52(58,69-40)24-31(55)26-53/h8,10,14-15,29,31-48,53,55-58H,1,3,9,11-13,16-26H2,2,4-7H3,(H,59,60,61)/b27-10+/t29-,31+,32-,33+,34-,35+,36-,37+,38-,39+,40+,41+,42-,43+,44-,45-,46+,47-,48-,49-,50+,51-,52+/m0/s1
InChIKeyPCTLYGKHPBZRCZ-UKLTVQOFSA-N
Species of MetaboliteComponentSourceComments
Gambierdiscus belizeanus (WORMS:233378) - MetaboLights (MTBLS599)
ChEBI Ontology
Outgoing Relation(s)
maitotoxin-3 (CHEBI:145171) is a C-glycosyl compound (CHEBI:20857)
IUPAC Name 
(1aR,2aS,4S,7aR,8aS,9aR,10aS,12aR,13aS,15aR,16aR,17R,18S,19R,20aR,21aS,22aR,23aS,24aR,27S,27aS)-19-((R)-2,3-dihydroxypropyl)-18,19-dihydroxy-4-((S,E)-1-hydroxy-7-methyl-3-oxonona-6,8-dien-1-yl)-4,7a,23a,27-tetramethyl-6-methylene-1a,2,2a,4,5,6,7,7a,8a,9,9a,10a,11,12,12a,13a,15a,16a,17,18,19,20a,21,21a,22a,23,23a,24a,25,26,27,27a-dotriacontahydrooxepino[2'',3'':5',6']pyrano[2',3':5,6]pyrano[3,2-b]pyrano[2'''',3'''':5''',6''']pyrano[2''',3''':6'',7'']oxepino[2'',3'':5',6']pyrano[2',3':6,7]oxepino[2,3-g]oxocin-17-yl hydrogen sulfate
Synonyms  Source
MTX-3SUBMITTER
MTX3ChEBI
MTX 3ChEBI
Citations