Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:43:58 UTC
Update Date2022-08-31 06:25:45 UTC
Metabolite IDMMDBc0006601
Metabolite Identification
Common NameSorbicillactone B
DescriptionSorbicillactone B belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on Sorbicillactone B.
Structure
SynonymsNot Available
Molecular FormulaC21H25NO8
Average Mass419.43
Monoisotopic Mass419.158016769
IUPAC Name(2E)-3-{[(3S,3aR,7aS)-4-[(4E)-hex-4-enoyl]-5,7-dihydroxy-3,6,7a-trimethyl-2-oxo-2,3,3a,7a-tetrahydro-1-benzofuran-3-yl]-C-hydroxycarbonimidoyl}prop-2-enoic acid
Traditional Name(2E)-3-{[(3S,3aR,7aS)-4-[(4E)-hex-4-enoyl]-5,7-dihydroxy-3,6,7a-trimethyl-2-oxo-3aH-1-benzofuran-3-yl]-C-hydroxycarbonimidoyl}prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])CCC(=O)C1=C(O)C(C)=C(O)[C@@]2(C)OC(=O)[C@@](C)(N=C(O)C(\[H])=C(/[H])C(O)=O)[C@@]12[H]
InChI Identifier
InChI=1S/C21H25NO8/c1-5-6-7-8-12(23)15-16(27)11(2)18(28)21(4)17(15)20(3,19(29)30-21)22-13(24)9-10-14(25)26/h5-6,9-10,17,27-28H,7-8H2,1-4H3,(H,22,24)(H,25,26)/b6-5+,10-9+/t17-,20+,21+/m1/s1
InChI KeyFBHQVVAZJLEQBG-NVZCPQDISA-N