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CHEBI:199234 - Squalestatin S2

ChEBI IDCHEBI:199234
ChEBI NameSqualestatin S2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H44O13
Net Charge0
Average Mass648.702
Monoisotopic Mass648.27819
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@@H](O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C33H44O13/c1-6-18(2)16-19(3)12-13-23(34)44-26-25(36)31(15-14-20(4)24(35)21(5)17-22-10-8-7-9-11-22)45-27(28(37)38)32(43,29(39)40)33(26,46-31)30(41)42/h7-13,18-19,21,24-27,35-36,43H,4,6,14-17H2,1-3,5H3,(H,37,38)(H,39,40)(H,41,42)/b13-12+/t18-,19+,21+,24+,25+,26+,27+,31-,32+,33-/m0/s1
InChIKeyYQJGFEMAMZRZOE-FGICSGBJSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies (ncbitaxon:1707701) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin S2 (CHEBI:199234) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin S2 (CHEBI:199234) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-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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8434175ChemSpider