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CHEBI:203533 - Squalestatin S4

ChEBI IDCHEBI:203533
ChEBI NameSqualestatin S4
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H47NO13
Net Charge0
Average Mass689.755
Monoisotopic Mass689.30474
SMILESC=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(NC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C35H47NO13/c1-7-19(2)17-20(3)13-14-25(38)47-28-27(39)33(48-29(30(40)41)34(46,31(42)43)35(28,49-33)32(44)45)16-15-21(4)26(36-23(6)37)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,39,46H,4,7,15-18H2,1-3,5-6H3,(H,36,37)(H,40,41)(H,42,43)(H,44,45)/b14-13+/t19-,20+,22?,26?,27+,28+,29+,33-,34+,35-/m0/s1
InChIKeyYGDFWLVAOLEXCM-IWTASNIASA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin S4 (CHEBI:203533) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin S4 (CHEBI:203533) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-1-(4-acetamido-5-methyl-3-methylidene-6-phenylhexyl)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
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78439664ChemSpider