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CHEBI:214122 - Squalestatin H2

Default Structure
ChEBI IDCHEBI:214122
ChEBI NameSqualestatin H2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H28O12
Net Charge0
Average Mass496.465
Monoisotopic Mass496.15808
SMILESC=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C23H28O12/c1-11(14(24)12(2)10-13-6-4-3-5-7-13)8-9-21-15(25)16(26)23(35-21,20(31)32)22(33,19(29)30)17(34-21)18(27)28/h3-7,12,14-17,24-26,33H,1,8-10H2,2H3,(H,27,28)(H,29,30)(H,31,32)/t12-,14-,15-,16-,17-,21+,22-,23+/m1/s1
InChIKeyOPFFSLQHSCNUPP-UAXGFBGFSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin H2 (CHEBI:214122) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
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