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CHEBI:206138 - Squalestatin X1

ChEBI IDCHEBI:206138
ChEBI NameSqualestatin X1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H44O14
Net Charge0
Average Mass676.712
Monoisotopic Mass676.27311
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(C)CCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C34H44O14/c1-6-7-11-19(2)14-15-24(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)17-16-20(3)25(45-22(5)35)21(4)18-23-12-9-8-10-13-23/h8-10,12-15,19,21,25-28,37,44H,3,6-7,11,16-18H2,1-2,4-5H3,(H,38,39)(H,40,41)(H,42,43)/b15-14+/t19?,21-,25-,26-,27-,28-,32+,33-,34+/m1/s1
InChIKeyFISMDHMMGPGKKO-PCHOQMDKSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin X1 (CHEBI:206138) has functional parent hexacarboxylic acid (CHEBI:59359)
Squalestatin X1 (CHEBI:206138) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-[(E)-4-methyloct-2-enoyl]oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Manual XrefsDatabases
78439826ChemSpider