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CHEBI:220211 - Squalestatin S1

ChEBI IDCHEBI:220211
ChEBI NameSqualestatin S1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H46O13
Net Charge0
Average Mass674.740
Monoisotopic Mass674.29384
SMILESC=C(CC[C@@]12C[C@@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@@](C(=O)O)(O1)[C@](O)(C(=O)O)[C@@H](C(=O)O)O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C35H46O13/c1-7-20(2)17-21(3)13-14-27(37)46-26-19-33(47-29(30(38)39)34(44,31(40)41)35(26,48-33)32(42)43)16-15-22(4)28(45-24(6)36)23(5)18-25-11-9-8-10-12-25/h8-14,20-21,23,26,28-29,44H,4,7,15-19H2,1-3,5-6H3,(H,38,39)(H,40,41)(H,42,43)/b14-13+/t20-,21+,23+,26+,28+,29+,33-,34+,35-/m0/s1
InChIKeyKKQOCSPYLTUDES-KVBVMKTNSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin S1 (CHEBI:220211) has functional parent hexacarboxylic acid (CHEBI:59359)
Squalestatin S1 (CHEBI:220211) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,6R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual XrefsDatabases
78439746ChemSpider