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CHEBI:206397 - Austinone

ChEBI IDCHEBI:206397
ChEBI NameAustinone
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H40O13
Net Charge0
Average Mass632.659
Monoisotopic Mass632.24689
SMILESC=C1[C@](CCC(=O)OC)(C(C)(C)O)C[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)[C@@]34C(=O)O[C@@H](C)[C@@]35O[C@@]12[C@@H](OC(C)=O)[C@](C)(OC5=O)C4=O
InChIInChI=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
InChIKeyMRHKPUBUALWPRQ-MHRMFALESA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (28698959)
ChEBI Ontology
Outgoing Relation(s)
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
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63002607ChemSpider