Standard Compound Records

Database Entry: cq_10570

2D-Structure

3D-Structure

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Basic Information

Name:2-Amino-3-phosphonopropionic acid
Synonyms:2-Amino-3-phosphonopropanoate;Phosphonoalanine;3-Amino-2-oxopropyl phosphate;1-Amino- 3-(phosphohydroxy)propan-2-one;D-Alanyl- phosphate;Glyphosate;1-amino-propan- 2-one-3-phosphate;2-Amino-3-phosphonopropionic acid;DL-2-Amino-3-phosphonopropionic acid;5652-28-8;Alanine, 3-phosphono-;NSC30078;2-amino-3-phosphono-propanoic acid;HMDB00370;
Molecular Weight:169.073081
Formula:C3H8NO5P
CAS:5652-28-8
Isomeric SMILES:C(C(C(=O)O)N)P(=O)(O)O
Canonical SMILES:C(C(C(=O)O)N)P(=O)(O)O
InChI:InChI=1/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:34.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.48 [Predicted by ALOGPS]; -4.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:89428
PubChem CID:3857
ChemIDplus:
CHEBI:
HMDB:|HMDB00370|
PDB Component ID:|GPJ||APO|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_amino_3_phosphonopropionic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00726 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00370||

HMDB_PREDICTED_HNMR: HMDB00370 ||

HMDB_PREDICTED_CNMR: HMDB00370 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1P181413,12,10,161010N_AN_AN_AN_A
2O13918,377N_AN_AN_AN_A
3O12918,287N_AN_AN_AN_A
4O11815,155N_AN_AN_AN_A
5O1071897N_AN_AN_AN_A
6O961565N_AN_AN_AN_A
7N141017,4,544N_AN_AN_AN_A
8C3171314,16,15,82246.6N_AN_AN_A
9C2161218,17,6,71133.9N_AN_AN_A
10C4151111,9,1733175.0N_AN_AN_A
11H2212N_AN_A4.8N_AN_AN_A
12H3213N_AN_A4.8N_AN_AN_A
13H1111N_AN_A12.35N_AN_AN_A
14H4314N_AN_A8.81N_AN_AN_A
15H5314N_AN_A8.81N_AN_AN_A
16H8517N_AN_A3.5N_AN_AN_A
17H6416N_AN_A1.695N_AN_AN_A
18H7416N_AN_A1.945N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00370||

C12N14 Mass data:169.014008883
C13N14 Mass data:172.024073396
C12N15 Mass data:170.011043776
C13N15 Mass data:173.021108289

Miscellanea

Order_Status:DONE
Organism:hsa
Location:
Isomer:
Salt:
Data Source:hmdb;pdb
Similar Structure:|cq_03194|
Comments: