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CHEBI:222764 - Acetoxydehdroaustin

ChEBI IDCHEBI:222764
ChEBI NameAcetoxydehdroaustin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H32O11
Net Charge0
Average Mass556.564
Monoisotopic Mass556.19446
SMILESC=C1[C@]23C(=O)O[C@@H](C)[C@@]24O[C@]2(C(=C)[C@@]5(C=CC(=O)OC5(C)C)C[C@H](OC(C)=O)[C@@]32C)[C@@H](OC(C)=O)[C@]1(C)OC4=O
InChIInChI=1S/C29H32O11/c1-13-24(8)20(37-17(5)31)28-14(2)26(11-10-19(32)38-23(26,6)7)12-18(36-16(4)30)25(28,9)27(13)21(33)35-15(3)29(27,40-28)22(34)39-24/h10-11,15,18,20H,1-2,12H2,3-9H3/t15-,18-,20-,24+,25-,26+,27+,28+,29-/m0/s1
InChIKeyYQYVCCPRXKJSEE-PCMJMYSASA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1271/bbb.58.334)
ChEBI Ontology
Outgoing Relation(s)
Acetoxydehdroaustin (CHEBI:222764) has functional parent hexacarboxylic acid (CHEBI:59359)
Acetoxydehdroaustin (CHEBI:222764) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(1R,2R,3S,5S,7S,8S,9R,12S,13S)-8-acetyloxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-3-yl] acetate