Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-09-24 09:20:29 UTC |
---|
Update Date | 2021-09-24 09:20:29 UTC |
---|
HMDB ID | HMDB0304379 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | indole-3-acetyl-glutamate |
---|
Description | N-(indole-3-acetyl)glutamate(2-), also known as indole-3-acetyl-glutamic acid, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N-(indole-3-acetyl)glutamate(2-) is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on N-(indole-3-acetyl)glutamate(2-). |
---|
Structure | [O-]C(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2 |
---|
Synonyms | Value | Source |
---|
Indole-3-acetyl-glutamate | ChEBI | Indole-3-acetyl-glutamate(2-) | ChEBI | N-(indol-3-Ylacetyl)glutamate(2-) | ChEBI | Indole-3-acetyl-glutamic acid | Generator | Indole-3-acetyl-glutamic acid(2-) | Generator | N-(indol-3-Ylacetyl)glutamic acid(2-) | Generator | N-(Indole-3-acetyl)glutamic acid(2-) | Generator | Indole-3-acetyl-glu | MetaCyc | IAA-glu | MetaCyc |
|
---|
Chemical Formula | C15H14N2O5 |
---|
Average Molecular Weight | 302.287 |
---|
Monoisotopic Molecular Weight | 302.091368719 |
---|
IUPAC Name | 2-[2-(1H-indol-3-yl)acetamido]pentanedioate |
---|
Traditional Name | 2-[2-(1H-indol-3-yl)acetamido]pentanedioate |
---|
CAS Registry Number | Not Available |
---|
SMILES | [O-]C(=O)CCC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O |
---|
InChI Identifier | InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)/p-2 |
---|
InChI Key | YRKLGWOHYXIKSF-UHFFFAOYSA-L |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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 | Glutamic acid and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Glutamic acid or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- 3-alkylindole
- Indole
- Indole or derivatives
- Dicarboxylic acid or derivatives
- Substituted pyrrole
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Carboxamide group
- Secondary carboxylic acid amide
- Azacycle
- Organoheterocyclic compound
- Carboxylic acid
- Hydrocarbon derivative
- Carbonyl group
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen 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-glutamate,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 2773.5 | Semi standard non polar | 33892256 | indole-3-acetyl-glutamate,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 2647.3 | Standard non polar | 33892256 | indole-3-acetyl-glutamate,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 3712.5 | Standard polar | 33892256 | indole-3-acetyl-glutamate,1TMS,isomer #2 | C[Si](C)(C)N1C=C(CC(=O)NC(CCC(=O)[O-])C(=O)[O-])C2=CC=CC=C21 | 2807.5 | Semi standard non polar | 33892256 | indole-3-acetyl-glutamate,1TMS,isomer #2 | C[Si](C)(C)N1C=C(CC(=O)NC(CCC(=O)[O-])C(=O)[O-])C2=CC=CC=C21 | 2653.0 | Standard non polar | 33892256 | indole-3-acetyl-glutamate,1TMS,isomer #2 | C[Si](C)(C)N1C=C(CC(=O)NC(CCC(=O)[O-])C(=O)[O-])C2=CC=CC=C21 | 3677.1 | Standard polar | 33892256 | indole-3-acetyl-glutamate,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 2745.1 | Semi standard non polar | 33892256 | indole-3-acetyl-glutamate,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 2693.3 | Standard non polar | 33892256 | indole-3-acetyl-glutamate,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 3338.9 | Standard polar | 33892256 | indole-3-acetyl-glutamate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 3026.8 | Semi standard non polar | 33892256 | indole-3-acetyl-glutamate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 2871.1 | Standard non polar | 33892256 | indole-3-acetyl-glutamate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=C[NH]C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 3685.6 | Standard polar | 33892256 | indole-3-acetyl-glutamate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C(CC(=O)NC(CCC(=O)[O-])C(=O)[O-])C2=CC=CC=C21 | 3020.4 | Semi standard non polar | 33892256 | indole-3-acetyl-glutamate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C(CC(=O)NC(CCC(=O)[O-])C(=O)[O-])C2=CC=CC=C21 | 2854.3 | Standard non polar | 33892256 | indole-3-acetyl-glutamate,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C(CC(=O)NC(CCC(=O)[O-])C(=O)[O-])C2=CC=CC=C21 | 3667.1 | Standard polar | 33892256 | indole-3-acetyl-glutamate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 3213.5 | Semi standard non polar | 33892256 | indole-3-acetyl-glutamate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 3102.8 | Standard non polar | 33892256 | indole-3-acetyl-glutamate,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(CCC(=O)[O-])C(=O)[O-] | 3403.1 | Standard polar | 33892256 |
|
---|