Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:58:34 UTC
Update Date2022-08-31 06:30:12 UTC
Metabolite IDMMDBc0009478
Metabolite Identification
Common NameChloropestolide B
DescriptionChloropestolide B 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 B.
Structure
SynonymsNot Available
Molecular FormulaC33H35ClO11
Average Mass643.08
Monoisotopic Mass642.1867896
IUPAC Namemethyl (1'S,2R,4'R,8'S)-4'-chloro-8'-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-5-hydroxy-5'-methoxy-7,8'-dimethyl-3',4-dioxo-4H-spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octan]-5'-ene-1'-carboxylate
Traditional Namemethyl (1'S,2R,4'R,8'S)-4'-chloro-8'-{2-[(1R,2R,5S,6S)-2,5-dihydroxy-1-(3-methylbut-2-en-1-yl)-7-oxabicyclo[4.1.0]heptan-3-ylidene]ethenyl}-5-hydroxy-5'-methoxy-7,8'-dimethyl-3',4-dioxospiro[1,3-benzodioxine-2,2'-bicyclo[2.2.2]octan]-5'-ene-1'-carboxylate
CAS Registry NumberNot Available
SMILES
[H]C(=C=C1C[C@]([H])(O)[C@]2([H])O[C@]2(CC=C(C)C)[C@]1([H])O)[C@]1(C)C[C@@]2(C=C(OC)[C@@]1(Cl)C(=O)[C@]21OC(=O)C2=C(O)C=C(C)C=C2O1)C(=O)OC
InChI Identifier
InChI=1S/C33H35ClO11/c1-16(2)7-10-31-24(37)18(13-20(36)25(31)44-31)8-9-29(4)15-30(28(40)42-6)14-22(41-5)32(29,34)27(39)33(30)43-21-12-17(3)11-19(35)23(21)26(38)45-33/h7,9,11-12,14,20,24-25,35-37H,10,13,15H2,1-6H3/t8?,20-,24+,25-,29+,30-,31+,32+,33-/m0/s1
InChI KeyWNDQDJWJVKECHL-VDOBOWPVSA-N