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CHEBI:208492 - Squalestatin S5

ChEBI IDCHEBI:208492
ChEBI NameSqualestatin S5
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H44O12
Net Charge0
Average Mass632.703
Monoisotopic Mass632.28328
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(C)Cc3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIInChI=1S/C33H44O12/c1-6-19(2)16-20(3)12-13-24(34)43-26-25(35)31(15-14-21(4)17-22(5)18-23-10-8-7-9-11-23)44-27(28(36)37)32(42,29(38)39)33(26,45-31)30(40)41/h7-13,17,19-20,22,25-27,35,42H,6,14-16,18H2,1-5H3,(H,36,37)(H,38,39)(H,40,41)/b13-12+,21-17+/t19-,20+,22?,25+,26+,27+,31-,32+,33-/m0/s1
InChIKeyBVWWWQRIGQHVCP-CCUIIQSBSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin S5 (CHEBI:208492) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin S5 (CHEBI:208492) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-1-[(E)-3,5-dimethyl-6-phenylhex-3-enyl]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual XrefsDatabases
78439712ChemSpider