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CHEBI:176945 - Hemibrevetoxin B

ChEBI IDCHEBI:176945
ChEBI NameHemibrevetoxin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H42O7
Net Charge0
Average Mass490.637
Monoisotopic Mass490.29305
SMILES[H][C@@]12C[C@]3([H])O[C@]4([H])CC[C@](C)(O)[C@@H](CC/C=C\C=C)O[C@@]4([H])CC[C@@]3(C)O[C@@]1([H])[C@@H](O)C[C@@H](CC(=C)C=O)O2
InChIInChI=1S/C28H42O7/c1-5-6-7-8-9-24-27(3,31)12-10-21-22(33-24)11-13-28(4)25(34-21)16-23-26(35-28)20(30)15-19(32-23)14-18(2)17-29/h5-7,17,19-26,30-31H,1-2,8-16H2,3-4H3/b7-6-/t19-,20+,21-,22+,23-,24-,25+,26+,27+,28-/m1/s1
InChIKeyHINDCSLBLBWIIV-HWFPZXRZSA-N
Species of MetaboliteComponentSourceComments
Streptococcus mutans (ncbitaxon:1309) biofilm (BTO:0002690) MetaboLights (MTBLS3020) Strain: Streptococcus mutans UA159 [NCBI:txid210007]
ChEBI Ontology
Outgoing Relation(s)
Hemibrevetoxin B (CHEBI:176945) is a oxacycle (CHEBI:38104)
IUPAC Name 
2-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enal
Manual XrefsDatabases
4946882ChemSpider
C20016KEGG COMPOUND
Registry NumbersSources
CAS:122271-91-4ChemIDplus