Emeriamine
PubChem CID: 121830
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| Compound Synonyms | emeriamine, Aminocarnitine, 98063-21-9, (R)-Amino carnitine, amino-carnitine, 3-Amino-4-trimethylaminobutyric acid, (3R)-3-amino-4-(trimethylazaniumyl)butanoate, 1-Propanaminium, 2-amino-3-carboxy-N,N,N-trimethyl-, hydroxide, inner salt, (R)-, CHEMBL2114397, DTXSID00243410, (3r)-3-amino-4-(trimethylammonio)butanoate, 1-Propanaminium, 2-amino-3-carboxy-N,N,N-trimethyl-, inner salt,(2R)-, 1-Propanaminium, 2-amino-3-carboxy-N,N,N-trimethyl-, inner salt, (2R)-, 1-Propanaminium, 2-amino-3-carboxy-N,N,N-trimethyl-, inner salt, (R)-, (R)-3-Amino-4-(trimethylammonio)butyrate, Emeriamine, (R)-Aminocarnitine, SCHEMBL3691259, DTXCID00165901, DAWBGYHPBBDHMQ-ZCFIWIBFSA-N, (2R)-2-Amino-3-carboxy-N,N,N-trimethyl-1-propanaminium Inner Salt, BDBM50403034, FA17361, HY-126221A, (R)-3-Amino-4-(trimethylammonio)butanoate, CS-0100218, (2R)-2-Amino-3-carboxy-N,N,N-trimethyl-1-propanaminium inner salt, (R)-3-Amino-4-(trimethylammonio)butyrate, Emeriamine, 810-569-4 |
|---|---|
| Topological Polar Surface Area | 66.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P23786, Q63704, P18886, Q92523, P50416 |
| Iupac Name | (3R)-3-amino-4-(trimethylazaniumyl)butanoate |
| Prediction Hob | 0.0 |
| Target Id | NPT1375, NPT1379 |
| Xlogp | -2.7 |
| Molecular Formula | C7H16N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAWBGYHPBBDHMQ-ZCFIWIBFSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | 0.131 |
| Rotatable Bond Count | 3.0 |
| Logd | -2.465 |
| Compound Name | Emeriamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 160.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.121 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 160.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.6465546000000001 |
| Inchi | InChI=1S/C7H16N2O2/c1-9(2,3)5-6(8)4-7(10)11/h6H,4-5,8H2,1-3H3/t6-/m1/s1 |
| Smiles | C[N+](C)(C)C[C@@H](CC(=O)[O-])N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Peganum Hermala (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Peganum Multisectum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all