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CHEBI:198964 - Acetoxydehydroaustin B

ChEBI IDCHEBI:198964
ChEBI NameAcetoxydehydroaustin B
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-/m1/s1
InChIKeyYQYVCCPRXKJSEE-CHHLAZPUSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - DOI (10.1002/hlca.201100111)
ChEBI Ontology
Outgoing Relation(s)
Acetoxydehydroaustin B (CHEBI:198964) has functional parent hexacarboxylic acid (CHEBI:59359)
Acetoxydehydroaustin B (CHEBI:198964) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
[(1S,2S,3R,5R,7R,8R,9S,12R,13R)-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
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28185065ChemSpider