3-Hydroxymugineic acid
PubChem CID: 194573
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| Compound Synonyms | 3-Hydroxymugineic acid, 3-HMA, 74235-23-7, Epi-hydroxymugineic acid, CHEBI:38158, (2S,3R)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylic acid, 4-[(2S,3R)-2-carboxy-3-hydroxyazetidin-1-yl]-N-[(3S)-3-carboxy-3-hydroxypropyl]-L-allothreonine, 1-Azetidinebutanoic acid, 2-carboxy-alpha-((3-carboxy-3-hydroxypropyl)amino)-beta,3-dihydroxy-, (2S-(1(alphar*(R*),betar*),2alpha,3alpha))-, 4-((2S,3R)-2-carboxy-3-hydroxyazetidin-1-yl)-N-((3S)-3-carboxy-3-hydroxypropyl)-L-allothreonine, SCHEMBL1057620, DTXSID90995714, Q27117400, 4-(2-Carboxy-3-hydroxyazetidin-1-yl)-N-(3-carboxy-3-hydroxypropyl)threonine |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| 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]CNC[C@H][C@H]4C=O)O)))O)))))O))C=O)O |
| Heavy Atom Count | 23.0 |
| 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 | 458.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R)-1-[(2S,3S)-3-carboxy-3-[[(3S)-3-carboxy-3-hydroxypropyl]amino]-2-hydroxypropyl]-3-hydroxyazetidine-2-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -7.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20N2O9 |
| Scaffold Graph Node Bond Level | C1CNC1 |
| Inchi Key | QPIOQLJXMZWNFJ-PQFOHKHZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | 3-hydroxy mugineic acid |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN(C)C, CNC, CO |
| Compound Name | 3-Hydroxymugineic acid |
| Exact Mass | 336.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.117 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 336.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20N2O9/c15-5(10(18)19)1-2-13-8(11(20)21)6(16)3-14-4-7(17)9(14)12(22)23/h5-9,13,15-17H,1-4H2,(H,18,19)(H,20,21)(H,22,23)/t5-,6-,7+,8-,9-/m0/s1 |
| Smiles | C1[C@H]([C@H](N1C[C@@H]([C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)O)C(=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 Oryza Sativa (Plant) Rel Props:Reference:ISBN:9788171360536