Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:06:43 UTC
Update Date2022-08-31 06:23:58 UTC
Metabolite IDMMDBc0005549
Metabolite Identification
Common NameSaquayamycin E
Description4a,8,12b-trihydroxy-9-{4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. 4a,8,12b-trihydroxy-9-{4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC43H50O16
Average Mass822.857
Monoisotopic Mass822.30988553
IUPAC Name4a,8,12b-trihydroxy-9-{4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione
Traditional Name4a,8,12b-trihydroxy-9-{4-hydroxy-6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-2,4-dihydrotetraphene-1,7,12-trione
CAS Registry NumberNot Available
SMILES
CC1OC(CCC1OC1CCC(=O)C(C)O1)OC1(C)CC(=O)C2(O)C3=C(C=CC2(O)C1)C(=O)C1=C(O)C(=CC=C1C3=O)C1CC(O)C(OC2OC(C)C(=O)C=C2)C(C)O1
InChI Identifier
InChI=1S/C43H50O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-34(56-21(29)3)59-41(5)17-31(47)43(52)36-25(14-15-42(43,51)18-41)38(49)35-24(39(36)50)7-6-23(37(35)48)30-16-28(46)40(22(4)53-30)58-33-12-9-27(45)20(2)55-33/h6-7,9,12,14-15,19-22,28-30,32-34,40,46,48,51-52H,8,10-11,13,16-18H2,1-5H3
InChI KeyVWFXKMIXHGVTNY-UHFFFAOYSA-N