Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-09-24 09:24:25 UTC |
---|
Update Date | 2021-09-24 09:24:25 UTC |
---|
HMDB ID | HMDB0304388 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | indole-3-acetyl-tyrosine |
---|
Description | 4-(2-carboxy-2-{[1-hydroxy-2-(1H-indol-3-yl)ethylidene]amino}ethyl)benzen-1-olate belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 4-(2-carboxy-2-{[1-hydroxy-2-(1H-indol-3-yl)ethylidene]amino}ethyl)benzen-1-olate. |
---|
Structure | OC1=CC=C(CC(NC(=O)CC2=CNC3=C2C=CC=C3)C([O-])=O)C=C1 InChI=1S/C19H18N2O4/c22-14-7-5-12(6-8-14)9-17(19(24)25)21-18(23)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,17,20,22H,9-10H2,(H,21,23)(H,24,25)/p-1 |
---|
Synonyms | Value | Source |
---|
4-(2-Carboxy-2-{[1-hydroxy-2-(1H-indol-3-yl)ethylidene]amino}ethyl)benzen-1-olic acid | Generator | Indole-3-acetyl-tyr | MetaCyc | IAA-tyr | MetaCyc |
|
---|
Chemical Formula | C19H17N2O4 |
---|
Average Molecular Weight | 337.356 |
---|
Monoisotopic Molecular Weight | 337.119380615 |
---|
IUPAC Name | 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)acetamido]propanoate |
---|
Traditional Name | 3-(4-hydroxyphenyl)-2-[2-(1H-indol-3-yl)acetamido]propanoate |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC1=CC=C(CC(NC(=O)CC2=CNC3=C2C=CC=C3)C([O-])=O)C=C1 |
---|
InChI Identifier | InChI=1S/C19H18N2O4/c22-14-7-5-12(6-8-14)9-17(19(24)25)21-18(23)10-13-11-20-16-4-2-1-3-15(13)16/h1-8,11,17,20,22H,9-10H2,(H,21,23)(H,24,25)/p-1 |
---|
InChI Key | HLBLLQMXYYYBLN-UHFFFAOYSA-M |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Tyrosine and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Tyrosine or derivatives
- Phenylalanine or derivatives
- N-acyl-alpha amino acid or derivatives
- N-acyl-alpha-amino acid
- 3-phenylpropanoic-acid
- Amphetamine or derivatives
- 3-alkylindole
- Indole
- Indole or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic anion
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
indole-3-acetyl-tyrosine,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C)C=C1 | 3204.3 | Semi standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C)C=C1 | 3115.9 | Standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C)C=C1 | 3793.1 | Standard polar | 33892256 | indole-3-acetyl-tyrosine,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CC(NC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)[O-])C=C1 | 3235.6 | Semi standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CC(NC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)[O-])C=C1 | 3071.4 | Standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(CC(NC(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)C(=O)[O-])C=C1 | 3772.0 | Standard polar | 33892256 | indole-3-acetyl-tyrosine,2TMS,isomer #3 | C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CC=C(O)C=C1)C(=O)[O-] | 3190.0 | Semi standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TMS,isomer #3 | C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CC=C(O)C=C1)C(=O)[O-] | 3178.1 | Standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TMS,isomer #3 | C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CC1=CC=C(O)C=C1)C(=O)[O-] | 3877.9 | Standard polar | 33892256 | indole-3-acetyl-tyrosine,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[Si](C)(C)C)C=C1 | 3186.9 | Semi standard non polar | 33892256 | indole-3-acetyl-tyrosine,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[Si](C)(C)C)C=C1 | 3083.5 | Standard non polar | 33892256 | indole-3-acetyl-tyrosine,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=CN([Si](C)(C)C)C3=CC=CC=C23)[Si](C)(C)C)C=C1 | 3556.5 | Standard polar | 33892256 | indole-3-acetyl-tyrosine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1 | 3767.1 | Semi standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1 | 3531.2 | Standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=C[NH]C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1 | 3863.2 | Standard polar | 33892256 | indole-3-acetyl-tyrosine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)[O-])C=C1 | 3718.3 | Semi standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)[O-])C=C1 | 3462.5 | Standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)C(=O)[O-])C=C1 | 3852.3 | Standard polar | 33892256 | indole-3-acetyl-tyrosine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CC1=CC=C(O)C=C1)C(=O)[O-] | 3677.7 | Semi standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CC1=CC=C(O)C=C1)C(=O)[O-] | 3552.4 | Standard non polar | 33892256 | indole-3-acetyl-tyrosine,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CC1=CC=C(O)C=C1)C(=O)[O-] | 3926.2 | Standard polar | 33892256 | indole-3-acetyl-tyrosine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1 | 3907.9 | Semi standard non polar | 33892256 | indole-3-acetyl-tyrosine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1 | 3635.5 | Standard non polar | 33892256 | indole-3-acetyl-tyrosine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)[O-])N(C(=O)CC2=CN([Si](C)(C)C(C)(C)C)C3=CC=CC=C23)[Si](C)(C)C(C)(C)C)C=C1 | 3708.0 | Standard polar | 33892256 |
|
---|