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CHEBI:198614 - Squalestatin H1

ChEBI IDCHEBI:198614
ChEBI NameSqualestatin H1
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SubmitterMetaboLights
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FormulaC25H30O12
Net Charge0
Average Mass522.503
Monoisotopic Mass522.17373
SMILESC=C(CC[C@@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@](C(=O)O)(C[C@H]1O)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C25H30O12/c1-13(18(35-15(3)26)14(2)11-16-7-5-4-6-8-16)9-10-24-17(27)12-23(37-24,21(30)31)25(34,22(32)33)19(36-24)20(28)29/h4-8,14,17-19,27,34H,1,9-12H2,2-3H3,(H,28,29)(H,30,31)(H,32,33)/t14-,17-,18-,19-,23+,24+,25-/m1/s1
InChIKeyLXSZCAUKBBTSFP-NFQMRGDASA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin H1 (CHEBI:198614) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin H1 (CHEBI:198614) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
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