Mugineic acid
PubChem CID: 11067153
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| Compound Synonyms | Mugineic acid, 69199-37-7, UNII-KR256JY76I, KR256JY76I, N-(3-(3-Carboxypropylamino)-2-hydroxy-3-carboxypropyl)azetidine-2-carboxylic acid, 4-[(2S)-2-carboxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine, (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid, 1-Azetidinebutanoic acid, 2-carboxyl-alpha-((3-carboxy-3-hydroxypropyl)amino)-beta-hydroxy-, (2S-(1(alphaR*(R*),betaR*),2R*))-, SCHEMBL1062827, MUGINEIC ACID, (-)-, CHEBI:25426, Q27109879, (.ALPHA.S,.BETA.S,2S)-2-CARBOXY-.ALPHA.-(((3S)-3-CARBOXY-3-HYDROXYPROPYL)AMINO)-.BETA.-HYDROXY-1-AZETIDINEBUTANOIC ACID, 1-AZETIDINEBUTANOIC ACID, 2-CARBOXY-.ALPHA.-(((3S)-3-CARBOXY-3-HYDROXYPROPYL)AMINO)-.BETA.-HYDROXY-, (.ALPHA.S,.BETA.S,2S)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | O[C@H]C=O)O))CCN[C@@H][C@H]CNCC[C@H]4C=O)O)))))))O))C=O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CNC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]azetidine-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -6.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20N2O8 |
| Scaffold Graph Node Bond Level | C1CNC1 |
| Inchi Key | GJRGEVKCJPPZIT-JBDRJPRFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | mugineic acid, mugineic acid, 2'-deoxy |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN(C)C, CNC, CO |
| Compound Name | Mugineic acid |
| Exact Mass | 320.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.122 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 320.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20N2O8/c15-7(11(19)20)1-3-13-9(12(21)22)8(16)5-14-4-2-6(14)10(17)18/h6-9,13,15-16H,1-5H2,(H,17,18)(H,19,20)(H,21,22)/t6-,7-,8-,9-/m0/s1 |
| Smiles | C1CN([C@@H]1C(=O)O)C[C@@H]([C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788185042114