Indole-3-acetyl-glutamate
PubChem CID: 25200808
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| Compound Synonyms | indole-3-acetyl-glutamate, indole-3-acetyl-glutamate(2-), CHEBI:133516, N-(indole-3-acetyl)glutamate(2-), N-(indol-3-ylacetyl)glutamate(2-), 2-[2-(1H-indol-3-yl)acetamido]pentanedioate, 2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioate |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | YRKLGWOHYXIKSF-UHFFFAOYSA-L |
| Fcsp3 | 0.2666666666666666 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | Indole-3-acetyl-glutamate |
| Description | Indole-3-acetyl-glutamate is also known as iaa-glu or N-(indol-3-ylacetyl)glutamic acid(2-). Indole-3-acetyl-glutamate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Indole-3-acetyl-glutamate can be found in a number of food items such as broccoli, cornmint, banana, and rapini, which makes indole-3-acetyl-glutamate a potential biomarker for the consumption of these food products. |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.09 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 302.09 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 302.28 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[2-(1H-indol-3-yl)acetyl]amino]pentanedioate |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.360000472727273 |
| Inchi | 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 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)CC(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| Xlogp | 1.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H14N2O5-2 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients