Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 14:47:28 UTC
Update Date2022-08-31 06:50:17 UTC
Metabolite IDMMDBc0025028
Metabolite Identification
Common Name(4′E,1S,6S,7R,10S,6′S,7′R)-aspergilloid A
DescriptionCHEMBL4439706 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Based on a literature review very few articles have been published on CHEMBL4439706.
Structure
SynonymsNot Available
Molecular FormulaC30H40O10
Average Mass560.64
Monoisotopic Mass560.262147488
IUPAC Name(5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-1-oxo-6-(propan-2-yl)-1,3,5a,6,7,8,9,9a-octahydro-2-benzoxepine-4-carboxylic acid
Traditional Name(5aS,6R,9S,9aS)-9-hydroxy-9-({[(2E)-2-(hydroxymethyl)-3-[(4S,5R)-5-isopropyl-3-oxo-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoyl]oxy}methyl)-6-isopropyl-1-oxo-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]\C(=C(\CO)C(=O)OC[C@]1(O)CC[C@]([H])(C(C)C)[C@@]2([H])C=C(COC(=O)[C@]12[H])C(O)=O)[C@@]1([H])C2=C(COC2=O)CC[C@]1([H])C(C)C
InChI Identifier
InChI=1S/C30H40O10/c1-15(2)20-6-5-17-12-38-28(35)24(17)22(20)9-18(11-31)27(34)40-14-30(37)8-7-21(16(3)4)23-10-19(26(32)33)13-39-29(36)25(23)30/h9-10,15-16,20-23,25,31,37H,5-8,11-14H2,1-4H3,(H,32,33)/b18-9+/t20-,21-,22-,23-,25-,30-/m1/s1
InChI KeyGINWPXGJOUQXPN-AUWHNZDYSA-N