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CHEBI:201617 - Squalestatin S3

ChEBI IDCHEBI:201617
ChEBI NameSqualestatin S3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H44O14
Net Charge0
Average Mass664.701
Monoisotopic Mass664.27311
SMILESC=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C(O)C(CO)Cc1ccccc1
InChIInChI=1S/C33H44O14/c1-5-18(2)15-19(3)11-12-23(35)45-26-25(37)31(14-13-20(4)24(36)22(17-34)16-21-9-7-6-8-10-21)46-27(28(38)39)32(44,29(40)41)33(26,47-31)30(42)43/h6-12,18-19,22,24-27,34,36-37,44H,4-5,13-17H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b12-11+/t18-,19+,22?,24?,25+,26+,27+,31-,32+,33-/m0/s1
InChIKeyHGNGYNVBOWLOPQ-MIDNPAMRSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin S3 (CHEBI:201617) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin S3 (CHEBI:201617) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-1-(5-benzyl-4,6-dihydroxy-3-methylidenehexyl)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual XrefsDatabases
78439629ChemSpider