MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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sulfuric acid [4-(2-aminoethyl)phenyl] ester

	Properties	Image
MNX_ID	MNXM13201
reference	chebi:125571
formula	C₈H₁₁NO₄S
global charge	0
mol weight	217.246
InChIKey	DYDUXGMDSXJQFT-UHFFFAOYSA-N
InChI	InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)
SMILES	NCCC1=CC=C(OS(=O)(=O)O)C=C1

MNX internals

InChI (mnx)	InChI=1/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)
SMILES (mnx)	[CH:1]1=[CH:3][C:8]([O:13][S:14]([OH:10])(=[O:11])=[O:12])=[CH:4][CH:2]=[C:7]1[CH2:5][CH2:6][NH2:9]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	3

Similar chemical compounds in external resources
Identifier	Description
CHEBI:125571 chebi:125571 DYDUXGMDSXJQFT-UHFFFAOYSA-N	sulfuric acid [4-(2-aminoethyl)phenyl] ester
bigg.metabolite:tymsf biggM:tymsf DYDUXGMDSXJQFT-UHFFFAOYSA-N	Tyramine O-sulfate
vmhM:tymsf vmhmetabolite:tymsf DYDUXGMDSXJQFT-UHFFFAOYSA-N	Tyramine O-sulfate [4-(2-aminoethyl)phenyl]oxidanesulfonic acid
sabiork.compound:23211 sabiorkM:23211 DYDUXGMDSXJQFT-UHFFFAOYSA-N	Tyramine sulfate 4-(2-Aminoethyl)phenyl hydrogen sulfate
hmdb:HMDB0006409 DYDUXGMDSXJQFT-UHFFFAOYSA-N	Tyramine-O-sulfate 4-(2-Aminoethyl)-phenol(hydrogen sulfate) 4-(2-Aminoethyl)-phenol(hydrogen sulphate) Tyramine O-sulfate Tyramine O-sulfuric acid Tyramine O-sulphate Tyramine O-sulphuric acid Tyramine sulfate Tyramine sulfuric acid Tyramine sulphate Tyramine sulphuric acid Tyramine-O-sulfuric acid Tyramine-O-sulphate Tyramine-O-sulphuric acid [4-(2-Aminoethyl)phenyl]oxidanesulfonate [4-(2-Aminoethyl)phenyl]oxidanesulfonic acid [4-(2-Aminoethyl)phenyl]oxidanesulphonate [4-(2-Aminoethyl)phenyl]oxidanesulphonic acid [4-(2-aminoethyl)phenyl]oxidanesulfonic acid tyramine O-sulfate
CHEBI:133531 chebi:133531 DYDUXGMDSXJQFT-UHFFFAOYSA-N	tyramine sulfate zwitterion 4-(2-azaniumylethyl)phenyl sulfate tyramine O-sulfate zwitterion tyramine O-sulphate zwitterion tyramine sulphate zwitterion
CHEBI:133530 chebi:133530 DYDUXGMDSXJQFT-UHFFFAOYSA-N	tyramine sulfate 4-(2-aminoethyl)phenyl hydrogen sulfate [4-(2-aminoethyl)phenyl]oxidanesulfonic acid tyramine O-sulfate tyramine O-sulphate tyramine sulphate
hmdb:HMDB06409 biggM:M_tymsf vmhM:M_tymsf	secondary/obsolete/fantasy identifier