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

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mescaline

	Properties	Image
MNX_ID	MNXM12238
reference	chebi:231762
formula	C₁₁H₁₈NO₃
global charge	1
mol weight	212.269
InChIKey	RHCSKNNOAZULRK-UHFFFAOYSA-O
InChI	InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3/p+1
SMILES	COC1=CC(CC[NH3+])=CC(OC)=C1OC

MNX internals

InChI (mnx)	InChI=1/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
SMILES (mnx)	[CH3:1][O:13][C:9]1=[C:11]([O:15][CH3:3])[C:10]([O:14][CH3:2])=[CH:7][C:8]([CH2:4][CH2:5][NH2:12])=[CH:6]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:231762 chebi:231762 RHCSKNNOAZULRK-UHFFFAOYSA-O	mescaline 2-(3,4,5-trimethoxyphenyl)ethan-1-aminium 2-(3,4,5-trimethoxyphenyl)ethanaminium 3,4,5-trimethoxyphenethylaminium mescalinium
seed.compound:cpd03955 seedM:cpd03955 kegg.compound:C06546 keggC:C06546 RHCSKNNOAZULRK-UHFFFAOYSA-N RHCSKNNOAZULRK-UHFFFAOYSA-O	Mescaline
hmdb:HMDB0254474 RHCSKNNOAZULRK-UHFFFAOYSA-N	mescaline 1-Amino-2-(3,4,5-trimethoxyphenyl)ethane 2-(3,4,5-trimethoxyphenyl)ethan-1-amine 3,4,5-Trimethoxybenzeneethanamine 3,4,5-Trimethoxyphenethylamine 3,4,5-Trimethoxyphenylethylamine Mescalin Mescalina Meskalin Mezcalin Mezcalina Peyote TMPEA Trimethoxyphenethylamine
CHEBI:28346 chebi:28346 RHCSKNNOAZULRK-UHFFFAOYSA-N	mescaline 1-amino-2-(3,4,5-trimethoxyphenyl)ethane 2-(3,4,5-trimethoxyphenyl)ethanamine 3,4,5-trimethoxybenzeneethanamine 3,4,5-trimethoxyphenethylamine 3,4,5-trimethoxyphenylethylamine Mescalin Mescaline Meskalin TMPEA mescalina mezcalina
chebi:25202 chebi:6776 keggC:M_C06546 seedM:M_cpd03955	secondary/obsolete/fantasy identifier