MiMeDB: Showing metabocard for Aromatic amino acid (MMDBc0031941)

Xenobiotic

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:55:53 UTC

Update Date

2024-10-17 07:23:29 UTC

Metabolite ID

MMDBc0031941

Metabolite Identification

Common Name

Aromatic amino acid

Description

Amino acids that include an aromatic ring

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₁₁H₁₂N₂O₃

Average Mass

220.2246

Monoisotopic Mass

220.08479226

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)

InChI Key

LDCYZAJDBXYCGN-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Not Available

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	396.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	84.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	181.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	388.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	306.7
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	304.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1138.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	277.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	819.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	154.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	257.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	169.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	68.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	345.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	729.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	85.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	228.1
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1191.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	674.2

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Aromatic amino acid_TMS_1	C[Si](C)(C)OC1=CC=C2[NH]C=C(CC(N)C(=O)O)C2=C1	standard non polar	2025-10-24	2303.14
Gas Chromatography	Aromatic amino acid_TMS_2	C[Si](C)(C)OC(=O)C(N)CC1=C[NH]C2=CC=C(O)C=C12	standard non polar	2025-10-24	1486.03
Gas Chromatography	Aromatic amino acid_TMS_3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=C(O)C=C12)C(=O)O	standard non polar	2025-10-24	1851.72
Gas Chromatography	Aromatic amino acid_TMS_4	C[Si](C)(C)N1C=C(CC(N)C(=O)O)C2=CC(O)=CC=C21	standard non polar	2025-10-24	1603.34
Gas Chromatography	Aromatic amino acid_TMS_5	C[Si](C)(C)OC(=O)C(N)CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12	standard non polar	2025-10-24	1212.0
Gas Chromatography	Aromatic amino acid_TMS_6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12)C(=O)O	standard non polar	2025-10-24	2403.18
Gas Chromatography	Aromatic amino acid_TMS_7	C[Si](C)(C)OC1=CC=C2C(=C1)C(CC(N)C(=O)O)=CN2[Si](C)(C)C	standard non polar	2025-10-24	2316.35
Gas Chromatography	Aromatic amino acid_TMS_8	C[Si](C)(C)NC(CC1=C[NH]C2=CC=C(O)C=C12)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	2703.75
Gas Chromatography	Aromatic amino acid_TMS_9	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12	standard non polar	2025-10-24	1589.82
Gas Chromatography	Aromatic amino acid_TMS_10	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=C(O)C=C12)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-24	2002.53
Gas Chromatography	Aromatic amino acid_TMS_11	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12)C(=O)O	standard non polar	2025-10-24	2171.88
Gas Chromatography	Aromatic amino acid_TMS_12	C[Si](C)(C)NC(CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1949.2
Gas Chromatography	Aromatic amino acid_TMS_13	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	standard non polar	2025-10-24	1528.49
Gas Chromatography	Aromatic amino acid_TMS_14	C[Si](C)(C)OC1=CC=C2[NH]C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=C1	standard non polar	2025-10-24	1440.59
Gas Chromatography	Aromatic amino acid_TMS_15	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12)C(=O)O	standard non polar	2025-10-24	1782.05
Gas Chromatography	Aromatic amino acid_TMS_16	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=C(O)C=C12)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2256.84
Gas Chromatography	Aromatic amino acid_TMS_17	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	2593.26
Gas Chromatography	Aromatic amino acid_TMS_18	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-24	1936.31
Gas Chromatography	Aromatic amino acid_TMS_19	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1919.13
Gas Chromatography	Aromatic amino acid_TMS_20	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12)C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1816.39
Gas Chromatography	Aromatic amino acid_TMS_21	C[Si](C)(C)OC1=CC=C2C(=C1)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C	standard non polar	2025-10-24	1513.72
Gas Chromatography	Aromatic amino acid_TMS_22	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2353.7
Gas Chromatography	Aromatic amino acid_TMS_23	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	3333.24
Gas Chromatography	Aromatic amino acid_TMS_1	C[Si](C)(C)OC1=CC=C2[NH]C=C(CC(N)C(=O)O)C2=C1	standard polar	2025-10-24	2509.07
Gas Chromatography	Aromatic amino acid_TMS_2	C[Si](C)(C)OC(=O)C(N)CC1=C[NH]C2=CC=C(O)C=C12	standard polar	2025-10-24	2168.72
Gas Chromatography	Aromatic amino acid_TMS_3	C[Si](C)(C)NC(CC1=C[NH]C2=CC=C(O)C=C12)C(=O)O	standard polar	2025-10-24	1546.77
Gas Chromatography	Aromatic amino acid_TMS_4	C[Si](C)(C)N1C=C(CC(N)C(=O)O)C2=CC(O)=CC=C21	standard polar	2025-10-24	2081.09
Gas Chromatography	Aromatic amino acid_TMS_5	C[Si](C)(C)OC(=O)C(N)CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12	standard polar	2025-10-24	2673.73
Gas Chromatography	Aromatic amino acid_TMS_6	C[Si](C)(C)NC(CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12)C(=O)O	standard polar	2025-10-24	1391.51
Gas Chromatography	Aromatic amino acid_TMS_7	C[Si](C)(C)OC1=CC=C2C(=C1)C(CC(N)C(=O)O)=CN2[Si](C)(C)C	standard polar	2025-10-24	2409.94
Gas Chromatography	Aromatic amino acid_TMS_8	C[Si](C)(C)NC(CC1=C[NH]C2=CC=C(O)C=C12)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	1514.32
Gas Chromatography	Aromatic amino acid_TMS_9	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12	standard polar	2025-10-24	3047.51
Gas Chromatography	Aromatic amino acid_TMS_10	C[Si](C)(C)N(C(CC1=C[NH]C2=CC=C(O)C=C12)C(=O)O)[Si](C)(C)C	standard polar	2025-10-24	2614.28
Gas Chromatography	Aromatic amino acid_TMS_11	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12)C(=O)O	standard polar	2025-10-24	1888.25
Gas Chromatography	Aromatic amino acid_TMS_12	C[Si](C)(C)NC(CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	957.387
Gas Chromatography	Aromatic amino acid_TMS_13	C[Si](C)(C)OC(=O)C(N)CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12	standard polar	2025-10-24	1587.78
Gas Chromatography	Aromatic amino acid_TMS_14	C[Si](C)(C)OC1=CC=C2[NH]C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C2=C1	standard polar	2025-10-24	1926.76
Gas Chromatography	Aromatic amino acid_TMS_15	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12)C(=O)O	standard polar	2025-10-24	1224.04
Gas Chromatography	Aromatic amino acid_TMS_16	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=C(O)C=C12)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2540.32
Gas Chromatography	Aromatic amino acid_TMS_17	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	2249.29
Gas Chromatography	Aromatic amino acid_TMS_18	C[Si](C)(C)N(C(CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12)C(=O)O)[Si](C)(C)C	standard polar	2025-10-24	2375.99
Gas Chromatography	Aromatic amino acid_TMS_19	C[Si](C)(C)OC(=O)C(CC1=C[NH]C2=CC=C(O[Si](C)(C)C)C=C12)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2399.16
Gas Chromatography	Aromatic amino acid_TMS_20	C[Si](C)(C)NC(CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12)C(=O)O[Si](C)(C)C	standard polar	2025-10-24	2315.67
Gas Chromatography	Aromatic amino acid_TMS_21	C[Si](C)(C)OC1=CC=C2C(=C1)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CN2[Si](C)(C)C	standard polar	2025-10-24	1762.64
Gas Chromatography	Aromatic amino acid_TMS_22	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=C(O)C=C12)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1973.13
Gas Chromatography	Aromatic amino acid_TMS_23	C[Si](C)(C)OC(=O)C(CC1=CN([Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C12)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1321.27

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference
Cosmetics	U.S. Environmental Protection Agency	CompTox
Domestics	U.S. Environmental Protection Agency	CompTox
Cosmetics	U.S. Environmental Protection Agency	CompTox

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Sajed T, Marcu A, Ramirez M, Pon A, Guo AC, Knox C, Wilson M, Grant JR, Djoumbou Y, Wishart DS: ECMDB 2.0: A richer resource for understanding the biochemistry of E. coli. Nucleic Acids Res. 2016 Jan 4;44(D1):D495-501. doi: 10.1093/nar/gkv1060. Epub 2015 Oct 19. [PubMed:26481353 ]

Showing metabocard for Aromatic amino acid (MMDBc0031941)

MOL for #<Metabolite:0x00005624ca252598>

3D MOL for #<Metabolite:0x00005624ca252598>

3D SDF for #<Metabolite:0x00005624ca252598>

3D-SDF for #<Metabolite:0x00005624ca252598>

PDB for #<Metabolite:0x00005624ca252598>

3D PDB for #<Metabolite:0x00005624ca252598>

SMILES for #<Metabolite:0x00005624ca252598>

INCHI for #<Metabolite:0x00005624ca252598>

Structure for #<Metabolite:0x00005624ca252598>

3D Structure for #<Metabolite:0x00005624ca252598>