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CHEBI:145172 - Gambierone

ChEBI IDCHEBI:145172
ChEBI NameGambierone
Stars
Last Modified8 September 2022
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H76O19S
Net Charge0
Average Mass1025.217
Monoisotopic Mass1024.47015
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)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/C51H76O19S/c1-7-8-9-10-11-29(53)18-41(55)48(4)22-27(2)23-49(5)43(69-48)21-36-37(67-49)20-38-44(65-36)28(3)12-13-34-31(61-38)16-17-42-50(6,66-34)25-40-33(63-42)15-14-32-35(62-40)19-39-45(64-32)46(70-71(58,59)60)47(56)51(57,68-39)24-30(54)26-52/h7-9,14-15,28,30-47,52,54-57H,1-2,10-13,16-26H2,3-6H3,(H,58,59,60)/b9-8+/t28-,30+,31-,32+,33-,34+,35-,36+,37-,38+,39+,40+,41-,42+,43-,44-,45+,46-,47-,48-,49+,50-,51+/m0/s1
InChIKeyIKZUMFNTJLMSPU-ZZRQNCIESA-N
Species of MetaboliteComponentSourceComments
Gambierdiscus belizeanus (WORMS:233378) - MetaboLights (MTBLS599)
ChEBI Ontology
Outgoing Relation(s)
Gambierone (CHEBI:145172) 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-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