Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 18:40:18 UTC
Update Date2022-08-31 06:17:26 UTC
Metabolite IDMMDBc0000981
Metabolite Identification
Common NameSterenin M
DescriptionSterenin M belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Sterenin M is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC27H31NO8
Average Mass497.544
Monoisotopic Mass497.204966962
IUPAC Name2-[6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-2,3-dihydro-1H-isoindol-2-yl]-4-methylpentanoic acid
Traditional Name2-[6-(2,4-dihydroxy-6-methylbenzoyloxy)-4-hydroxy-5-(3-methylbut-2-en-1-yl)-1-oxo-3H-isoindol-2-yl]-4-methylpentanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC(N1CC2=C(O)C(CC=C(C)C)=C(OC(=O)C3=C(O)C=C(O)C=C3C)C=C2C1=O)C(O)=O
InChI Identifier
InChI=1S/C27H31NO8/c1-13(2)6-7-17-22(36-27(35)23-15(5)9-16(29)10-21(23)30)11-18-19(24(17)31)12-28(25(18)32)20(26(33)34)8-14(3)4/h6,9-11,14,20,29-31H,7-8,12H2,1-5H3,(H,33,34)
InChI KeyXZTGMLQCPNUZQT-UHFFFAOYSA-N