Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:12:10 UTC
Update Date2022-08-31 06:26:06 UTC
Metabolite IDMMDBc0006801
Metabolite Identification
Common NameChloropupukeanolide B
DescriptionChloropupukeanolide B belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review very few articles have been published on Chloropupukeanolide B.
Structure
SynonymsNot Available
Molecular FormulaC32H33ClO11
Average Mass629.06
Monoisotopic Mass628.1711396
IUPAC Namemethyl (1'S,2R,4'R,5'S,7'S,8'S,13'R,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-4H-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate
Traditional Namemethyl (1'S,2R,4'R,5'S,7'S,8'S,13'R,15'S,17'R,18'R)-18'-chloro-5,8',17'-trihydroxy-7,13'-dimethyl-5'-(3-methylbut-2-en-1-yl)-4-oxo-2',3',6'-trioxaspiro[1,3-benzodioxine-2,19'-hexacyclo[13.3.1.0^{1,11}.0^{4,10}.0^{5,7}.0^{13,18}]nonadecane]-9',11'-diene-15'-carboxylate
CAS Registry NumberNot Available
SMILES
[H][C@@]12O[C@]1(CC=C(C)C)[C@]1([H])OO[C@]34C(=C[C@@]5(C)C[C@@](C[C@@]([H])(O)[C@@]35Cl)(C(=O)OC)[C@@]43OC(=O)C4=C(O)C=C(C)C=C4O3)C1=C[C@]2([H])O
InChI Identifier
InChI=1S/C32H33ClO11/c1-14(2)6-7-29-23-16(10-19(35)24(29)41-29)17-11-27(4)13-28(26(38)39-5)12-21(36)30(27,33)31(17,44-43-23)32(28)40-20-9-15(3)8-18(34)22(20)25(37)42-32/h6,8-11,19,21,23-24,34-36H,7,12-13H2,1-5H3/t19-,21+,23+,24-,27-,28-,29+,30-,31+,32+/m0/s1
InChI KeyLXBANIVXZDWATL-QWLKSUECSA-N