CHEBI:172717 - Isoaustin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Isoaustin
ChEBI ID CHEBI:172717
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H32O9
Net Charge 0
Average Mass 500.544
Monoisotopic Mass 500.20463
InChI InChI=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
InChIKey SLCHGQPSMLGFMX-MEYKOWCESA-N
SMILES O1[C@@]2(C([C@@]3([C@]4(C(C2)=C([C@@]5([C@H](OC(=O)C)C4)C(OC(=O)C=C5)(C)C)C)C)[C@](O)([C@@H](OC3=O)C)C1=O)=C)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 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