(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate (CHEBI:44532)

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CHEBI:44532 - (3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate

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ChEBI ID	CHEBI:44532
ChEBI Name	(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate
Stars
ASCII Name	(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate
Last Modified	16 May 2008
Downloads	Molfile

Formula	C32H35N3O5
Net Charge	0
Average Mass	541.648
Monoisotopic Mass	541.25767
SMILES	[H]Oc1c([H])c([H])c(C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])([N+]2=C([O-])[C@@]3([H])N(C(=O)[C@]2([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])C([H])([H])c2c([H])c([H])c([H])c([H])c2C3([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H]
InChI	InChI=1S/C32H35N3O5/c1-2-5-27(30(38)33-17-16-21-8-12-25(36)13-9-21)35-29(18-22-10-14-26(37)15-11-22)31(39)34-20-24-7-4-3-6-23(24)19-28(34)32(35)40/h3-4,6-15,27-29H,2,5,16-20H2,1H3,(H3,33,36,37,38)/t27-,28-,29-/m0/s1
InChIKey	GSRXSLSGKZHATI-AWCRTANDSA-N

ChEBI Ontology

Outgoing Relation(s)
	(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate (CHEBI:44532) is a iminium betaine (CHEBI:35285)
	(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate (CHEBI:44532) is a monocarboxylic acid amide (CHEBI:29347)
	(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate (CHEBI:44532) is a phenols (CHEBI:33853)
	(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate (CHEBI:44532) is a pyrazinoisoquinoline (CHEBI:48338)

Synonyms	Source
3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AMINO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRAZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE	PDBeChem
(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate	PDBeChem

Manual Xrefs	Databases
OI1	PDBeChem