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CHEBI:199049 - Squalestatin H9

ChEBI IDCHEBI:199049
ChEBI NameSqualestatin H9
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H28O12
Net Charge0
Average Mass496.465
Monoisotopic Mass496.15808
SMILESCC1Cc2ccccc2C(C)(CC[C@]23O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O2)[C@H](O)[C@H]3O)C1O
InChIInChI=1S/C23H28O12/c1-10-9-11-5-3-4-6-12(11)20(2,13(10)24)7-8-21-14(25)15(26)23(35-21,19(31)32)22(33,18(29)30)16(34-21)17(27)28/h3-6,10,13-16,24-26,33H,7-9H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t10?,13?,14-,15-,16-,20?,21+,22-,23+/m1/s1
InChIKeyJAYTZIVSSDVJBF-SVTSPKBVSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin H9 (CHEBI:199049) is a tetralins (CHEBI:36786)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[2-(2-hydroxy-1,3-dimethyl-3,4-dihydro-2H-naphthalen-1-yl)ethyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
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