Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 18:43:52 UTC
Update Date2022-08-31 06:17:36 UTC
Metabolite IDMMDBc0001117
Metabolite Identification
Common Name7,9-dihydroxy-3-(1H-indol-3-ylmethyl)-8-methoxy-2,3,11,11a-tetrahydro-6H-pyrazino[1,2-b]isoquinoline-1,4-dione
Description7,9-dihydroxy-3-(1h-indol-3-ylmethyl)-8-methoxy-2,3,11,11a-tetrahydro-6h-pyrazino[1,2-b]isoquinoline-1,4-dione belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. 7,9-dihydroxy-3-(1h-indol-3-ylmethyl)-8-methoxy-2,3,11,11a-tetrahydro-6h-pyrazino[1,2-b]isoquinoline-1,4-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Synonyms
ValueSource
7,9-Dihydroxy-3-(1H-indol-3-ylmethyl)-8-methoxy-2,3,11,11a-tetrahydro-6H-pyrazino(1,2-b)isoquinoline-1,4-dioneMeSH
Molecular FormulaC22H21N3O5
Average Mass407.426
Monoisotopic Mass407.148120788
IUPAC Name(3R,11aR)-1,7,9-trihydroxy-3-[(1H-indol-3-yl)methyl]-8-methoxy-3H,4H,6H,11H,11aH-pyrazino[1,2-b]isoquinolin-4-one
Traditional Name(3R,11aR)-1,7,9-trihydroxy-3-(1H-indol-3-ylmethyl)-8-methoxy-3H,6H,11H,11aH-pyrazino[1,2-b]isoquinolin-4-one
CAS Registry NumberNot Available
SMILES
[H][C@]1(CC2=CNC3=CC=CC=C23)N=C(O)[C@@]2([H])CC3=CC(O)=C(OC)C(O)=C3CN2C1=O
InChI Identifier
InChI=1S/C22H21N3O5/c1-30-20-18(26)8-11-7-17-21(28)24-16(22(29)25(17)10-14(11)19(20)27)6-12-9-23-15-5-3-2-4-13(12)15/h2-5,8-9,16-17,23,26-27H,6-7,10H2,1H3,(H,24,28)/t16-,17-/m1/s1
InChI KeyFBGQHXBBNVDHIX-IAGOWNOFSA-N