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CHEBI:205180 - Squalestatin S8

ChEBI IDCHEBI:205180
ChEBI NameSqualestatin S8
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H47NO13
Net Charge0
Average Mass689.755
Monoisotopic Mass689.30474
SMILESCC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(CC/C(=C\C(C)Cc3ccccc3)CNC(C)=O)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIInChI=1S/C35H47NO13/c1-6-20(2)16-21(3)12-13-26(38)47-28-27(39)33(48-29(30(40)41)34(46,31(42)43)35(28,49-33)32(44)45)15-14-25(19-36-23(5)37)18-22(4)17-24-10-8-7-9-11-24/h7-13,18,20-22,27-29,39,46H,6,14-17,19H2,1-5H3,(H,36,37)(H,40,41)(H,42,43)(H,44,45)/b13-12+,25-18+/t20-,21+,22?,27+,28+,29+,33-,34+,35-/m0/s1
InChIKeyNDUZQRAFRVUUQZ-WXXHCKTGSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin S8 (CHEBI:205180) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin S8 (CHEBI:205180) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-1-[(E)-3-(acetamidomethyl)-5-methyl-6-phenylhex-3-enyl]-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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78439695ChemSpider