Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:17:59 UTC
Update Date2022-08-31 06:44:58 UTC
Metabolite IDMMDBc0019200
Metabolite Identification
Common NameChloropestolide E
DescriptionChloropestolide E belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. Based on a literature review very few articles have been published on Chloropestolide E.
Structure
SynonymsNot Available
Molecular FormulaC33H35ClO11
Average Mass643.08
Monoisotopic Mass642.1867896
IUPAC Name(2R,4'aS,8'aR)-3'-chloro-5'-[(1R,2R,3Z,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]-5-hydroxy-8'a-(2-hydroxyacetyl)-4'-methoxy-7,7'-dimethyl-4'a,5',8',8'a-tetrahydro-2'H,4H-spiro[1,3-benzodioxine-2,1'-naphthalene]-2',4-dione
Traditional Name(2R,4'aS,8'aR)-3'-chloro-5'-[(1R,2R,3Z,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]-5-hydroxy-8'a-(2-hydroxyacetyl)-4'-methoxy-7,7'-dimethyl-4'a,8'-dihydrospiro[1,3-benzodioxine-2,1'-naphthalene]-2',4-dione
CAS Registry NumberNot Available
SMILES
[H][C@@]12O[C@]1(CC=C(C)C)[C@]([H])(O)\C(C[C@]2([H])O)=C1\C=C(C)C[C@]2(C(=O)CO)[C@@]1([H])C(OC)=C(Cl)C(=O)[C@]21OC(=O)C2=C(O)C=C(C)C=C2O1
InChI Identifier
InChI=1S/C33H35ClO11/c1-14(2)6-7-32-27(39)18(11-20(37)29(32)44-32)17-8-16(4)12-31(22(38)13-35)24(17)26(42-5)25(34)28(40)33(31)43-21-10-15(3)9-19(36)23(21)30(41)45-33/h6,8-10,20,24,27,29,35-37,39H,7,11-13H2,1-5H3/b18-17-/t20-,24+,27+,29-,31-,32+,33-/m0/s1
InChI KeyBETJPYMBAGJTRK-MWQFATPCSA-N