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CHEBI:172717 - Isoaustin

ChEBI IDCHEBI:172717
ChEBI NameIsoaustin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H32O9
Net Charge0
Average Mass500.544
Monoisotopic Mass500.20463
SMILESC=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)CC1=C(C)[C@@]2(C=CC(=O)OC2(C)C)[C@H](OC(C)=O)C[C@]13C
InChIInChI=1S/C27H32O9/c1-13-17-11-24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(17,7)12-18(34-16(4)28)25(13)10-9-19(29)35-22(25,5)6/h9-10,15,18,32H,2,11-12H2,1,3-8H3/t15-,18+,23+,24-,25-,26+,27-/m0/s1
InChIKeySLCHGQPSMLGFMX-MEYKOWCESA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood plasma (BTO:0000131) MetaboLights (MTBLS2633)
ChEBI Ontology
Outgoing Relation(s)
Isoaustin (CHEBI:172717) has functional parent tetracarboxylic acid (CHEBI:35742)
Isoaustin (CHEBI:172717) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(1S,2R,4R,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate