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CHEBI:210027 - Squalestatin V2

ChEBI IDCHEBI:210027
ChEBI NameSqualestatin V2
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(C)(O)CC(C)CC)[C@H]2O)[C@@H](O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C33H44O14/c1-6-18(2)17-30(5,43)14-13-22(34)45-25-24(36)31(15-12-19(3)23(35)20(4)16-21-10-8-7-9-11-21)46-26(27(37)38)32(44,28(39)40)33(25,47-31)29(41)42/h7-11,13-14,18,20,23-26,35-36,43-44H,3,6,12,15-17H2,1-2,4-5H3,(H,37,38)(H,39,40)(H,41,42)/b14-13+/t18?,20-,23-,24-,25-,26-,30?,31+,32-,33+/m1/s1
InChIKeyDJSVLZFLUVMRDH-MFJOKUDUSA-N
Species of MetaboliteComponentSourceComments
Phomaspecies C2932 (ncbitaxon:86977) - PubMed (8071119)
ChEBI Ontology
Outgoing Relation(s)
Squalestatin V2 (CHEBI:210027) has functional parent tetracarboxylic acid (CHEBI:35742)
Squalestatin V2 (CHEBI:210027) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,3S,4S,5R,6R,7R)-4,7-dihydroxy-6-[(E)-4-hydroxy-4,6-dimethyloct-2-enoyl]oxy-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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78439842ChemSpider