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CHEBI:219434 - Squalestatin W2

ChEBI IDCHEBI:219434
ChEBI NameSqualestatin W2
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H44O14
Net Charge0
Average Mass652.690
Monoisotopic Mass652.27311
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)CCC(C)CC)[C@H]2O)[C@@H](O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C32H44O14/c1-5-17(2)11-12-21(33)16-22(34)44-25-24(36)30(14-13-18(3)23(35)19(4)15-20-9-7-6-8-10-20)45-26(27(37)38)31(43,28(39)40)32(25,46-30)29(41)42/h6-10,17,19,21,23-26,33,35-36,43H,3,5,11-16H2,1-2,4H3,(H,37,38)(H,39,40)(H,41,42)/t17?,19-,21?,23-,24-,25-,26-,30+,31-,32+/m1/s1
InChIKeyOYYGXDWMZJCPRE-GEWPLKJWSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin W2 (CHEBI:219434) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin W2 (CHEBI:219434) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-6-(3-hydroxy-6-methyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
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78439743ChemSpider