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CHEBI:197833 - Squalestatin T1

ChEBI IDCHEBI:197833
ChEBI NameSqualestatin T1
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SubmitterMetaboLights
DownloadsMolfile
FormulaC35H44O14
Net Charge0
Average Mass688.723
Monoisotopic Mass688.27311
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)=C/C(C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C35H44O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,17,19,22,26-29,38,45H,4,7,15-16,18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+,20-17+/t19?,22-,26-,27-,28-,29-,33+,34-,35+/m1/s1
InChIKeyXVUPPZBUWUBUBX-XIULPVNESA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin T1 (CHEBI:197833) has functional parent hexacarboxylic acid (CHEBI:59359)
Squalestatin T1 (CHEBI:197833) 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]-6-[(2E,4E)-4,6-dimethylocta-2,4-dienoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
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78439565ChemSpider