CHEBI:207656 - 2-hydroacetoxydehydroaustin

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 2-hydroacetoxydehydroaustin
ChEBI ID CHEBI:207656
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C29H34O12
Net Charge 0
Average Mass 574.579
Monoisotopic Mass 574.20503
InChI InChI=1S/C29H34O12/c1-12-24(8)20(38-16(5)31)28-13(2)26(10-17(32)19(33)39-23(26,6)7)11-18(37-15(4)30)25(28,9)27(12)21(34)36-14(3)29(27,41-28)22(35)40-24/h14,17-18,20,32H,1-2,10-11H2,3-9H3/t14-,17+,18-,20-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey AAPBNQSLXVWXNI-OFKDBGQDSA-N
SMILES O=C1O[C@]2(C(=C)[C@@]34[C@@]1(O[C@@]5(C(=C)[C@@]6(C(OC(=O)[C@H](C6)O)(C)C)C[C@H]([C@]35C)OC(=O)C)[C@@H]2OC(=O)C)[C@H](OC4=O)C)C
Metabolite of Species Details
Aspergillusspecies 16-5C (NCBI:txid1284283) See: PubMed
ChEBI Ontology
Outgoing 2-hydroacetoxydehydroaustin (CHEBI:207656) has functional parent hexacarboxylic acid (CHEBI:59359)
2-hydroacetoxydehydroaustin (CHEBI:207656) is a organooxygen compound (CHEBI:36963)
IUPAC Name
[(1S,2S,3R,5S,5'S,7R,8R,9S,12R,13R)-8-acetyloxy-5'-hydroxy-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'-oxane]-3-yl] acetate
Manual Xref Database
61708525 ChemSpider
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