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CHEBI:215789 - Squalestatin U1

ChEBI IDCHEBI:215789
ChEBI NameSqualestatin U1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H48O15
Net Charge0
Average Mass708.754
Monoisotopic Mass708.29932
SMILESC=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC(O)C(C)CC(C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C35H48O15/c1-7-18(2)15-20(4)24(37)17-25(38)48-28-27(39)33(49-29(30(40)41)34(46,31(42)43)35(28,50-33)32(44)45)14-13-19(3)26(47-22(6)36)21(5)16-23-11-9-8-10-12-23/h8-12,18,20-21,24,26-29,37,39,46H,3,7,13-17H2,1-2,4-6H3,(H,40,41)(H,42,43)(H,44,45)/t18?,20?,21-,24?,26-,27-,28-,29-,33+,34-,35+/m1/s1
InChIKeyJYRMLCBMOCHFFR-ZZZXDPEISA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin U1 (CHEBI:215789) has functional parent hexacarboxylic acid (CHEBI:59359)
Squalestatin U1 (CHEBI:215789) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual XrefsDatabases
78445435ChemSpider