CHEBI:206397 - Austinone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Austinone
ChEBI ID CHEBI:206397
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C32H40O13
Net Charge 0
Average Mass 632.659
Monoisotopic Mass 632.24689
InChI InChI=1S/C32H40O13/c1-11-15(2)21(35)43-19-14-29(26(6,7)39,13-12-20(34)40-10)16(3)31-23(42-18(5)33)27(8)22(36)30(28(19,31)9)24(37)41-17(4)32(30,45-31)25(38)44-27/h11,17,19,23,39H,3,12-14H2,1-2,4-10H3/b15-11-/t17-,19-,23-,27+,28-,29+,30+,31+,32-/m0/s1
InChIKey MRHKPUBUALWPRQ-MHRMFALESA-N
SMILES O=C1O[C@@]2(C(=O)[C@]34[C@]1(O[C@]5(C(=C)[C@@](C(O)(C)C)(CCC(=O)OC)C[C@@H]([C@@]35C)OC(=O)/C(=C\C)/C)[C@H]2OC(=O)C)[C@@H](OC4=O)C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Austinone (CHEBI:206397) has functional parent hexacarboxylic acid (CHEBI:59359)
Austinone (CHEBI:206397) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(1R,2R,3S,5R,7S,8R,9S,12S,13S)-8-acetyloxy-5-(2-hydroxypropan-2-yl)-5-(3-methoxy-3-oxopropyl)-2,9,13-trimethyl-6-methylidene-11,15,16-trioxo-10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecan-3-yl] (Z)-2-methylbut-2-enoate
Manual Xref Database
63002607 ChemSpider
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