Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:07:59 UTC
Update Date2022-08-31 06:44:46 UTC
Metabolite IDMMDBc0018994
Metabolite Identification
Common NamePseurotin A2
DescriptionPseurotin A2 belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Pseurotin A2 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC22H25NO8
Average Mass431.441
Monoisotopic Mass431.158016769
IUPAC Name(5R,8R,9S)-8-benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxyhex-3-en-1-yl]-6,9-dihydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one
Traditional Name(5R,8R,9S)-8-benzoyl-2-[(1S,2S,3Z)-1,2-dihydroxyhex-3-en-1-yl]-6,9-dihydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(/[H])[C@]([H])(O)[C@]([H])(O)C1=C(C)C(=O)[C@]2(O1)C(O)=N[C@](OC)(C(=O)C1=CC=CC=C1)[C@@]2([H])O
InChI Identifier
InChI=1S/C22H25NO8/c1-4-5-11-14(24)15(25)16-12(2)17(26)21(31-16)19(28)22(30-3,23-20(21)29)18(27)13-9-7-6-8-10-13/h5-11,14-15,19,24-25,28H,4H2,1-3H3,(H,23,29)/b11-5-/t14-,15-,19-,21+,22-/m0/s1
InChI KeySLYDIPAXCVVRNY-OZPDKZFZSA-N