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CHEBI:223676 - Squalestatin V

ChEBI IDCHEBI:223676
ChEBI NameSqualestatin V
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H44O13
Net Charge0
Average Mass648.702
Monoisotopic Mass648.27819
SMILESCCC(C)CC(C)(O)/C=C/C(=O)O[C@@H]1[C@@H](O)[C@@]2(CC/C(C)=C/C(C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIInChI=1S/C33H44O13/c1-6-19(2)18-30(5,42)14-13-23(34)44-25-24(35)31(15-12-20(3)16-21(4)17-22-10-8-7-9-11-22)45-26(27(36)37)32(43,28(38)39)33(25,46-31)29(40)41/h7-11,13-14,16,19,21,24-26,35,42-43H,6,12,15,17-18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)/b14-13+,20-16+/t19?,21?,24-,25-,26-,30?,31+,32-,33+/m1/s1
InChIKeyCFPDXPJILKOANL-MSEFWFOLSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies (ncbitaxon:1707701) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin V (CHEBI:223676) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin V (CHEBI:223676) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-1-[(E)-3,5-dimethyl-6-phenylhex-3-enyl]-4,7-dihydroxy-6-[(E)-4-hydroxy-4,6-dimethyloct-2-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
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