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Showing NP-Card for 3-seleninoalanine (NP0245719)

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Record Information
Version2.0
Created at2022-09-07 06:54:28 UTC
Updated at2022-09-07 06:54:28 UTC
NP-MRD IDNP0245719
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-seleninoalanine
Description3-Selenino-L-alanine belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. 3-seleninoalanine is found in Apis cerana. 3-seleninoalanine was first documented in 2001 (PMID: 11305255). 3-Selenino-L-alanine is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0245719 (3-seleninoalanine)


  Mrv0541 05041411032D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  1  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
  2 10  1  1  0  0  0
M  END
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3D MOL for NP0245719 (3-seleninoalanine)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.0874   -1.4840    0.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -0.1186    0.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5867    0.2022   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391   -0.8021    0.3066 Se  0  0  0  0  0  4  0  0  0  0  0  0
    3.1323   -1.1137   -0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881    0.2678    1.5542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    0.6898   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    0.1008   -1.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    2.0700   -0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -1.7031   -0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868   -2.1259    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601    0.1448    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    1.2711   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.1221   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    0.0691    1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    2.6541   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  6  1  1
  4  5  2  0
  2  7  1  0
  7  9  1  0
  7  8  2  0
  2 12  1  1
  1 10  1  0
  1 11  1  0
  3 13  1  0
  3 14  1  0
  6 15  1  0
  9 16  1  0
M  END
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3D SDF for NP0245719 (3-seleninoalanine)


  Mrv0541 05041411032D          

 10  9  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  1  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
  2 10  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0245719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](N)(C[Se](O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1

> <INCHI_KEY>
CNQFMZMZJWKKEH-REOHCLBHSA-N

> <FORMULA>
C3H7NO4Se

> <MOLECULAR_WEIGHT>
200.05

> <EXACT_MASS>
200.954029545

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.877951817564915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-seleninopropanoic acid

> <ALOGPS_LOGP>
-3.20

> <JCHEM_LOGP>
-3.702429680110896

> <ALOGPS_LOGS>
0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.6407498602004553

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8916617470799997

> <JCHEM_PKA_STRONGEST_BASIC>
8.879224079193369

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
36.3512

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-seleninoalanine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0245719 (3-seleninoalanine)

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PDB for NP0245719 (3-seleninoalanine)
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9 Se   UNK     0       0.000   0.000   0.000  0.00  0.00          Se+0
HETATM   10  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    2    9                                                       
CONECT    2    1    3    4   10                                             
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    9                                                            
CONECT    8    9                                                            
CONECT    9    1    7    8                                                  
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0245719 (3-seleninoalanine)
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SMILES for NP0245719 (3-seleninoalanine)
[H][C@](N)(C[Se](O)=O)C(O)=O
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INCHI for NP0245719 (3-seleninoalanine)
InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
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View in JSmol
Synonyms
ValueSource
(2R)-2-Amino-3-selenino-propanoic acidChEBI
3-SeleninoalanineChEBI
Selenocysteine seleninateChEBI
Selenocysteine seleninic acidChEBI
(2R)-2-Amino-3-selenino-propanoateGenerator
Chemical FormulaC3H7NO4Se
Average Mass200.0500 Da
Monoisotopic Mass200.95403 Da
IUPAC Name(2R)-2-amino-3-seleninopropanoic acid
Traditional Name3-seleninoalanine
CAS Registry NumberNot Available
SMILES
[H][C@](N)(C[Se](O)=O)C(O)=O
InChI Identifier
InChI=1S/C3H7NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1
InChI KeyCNQFMZMZJWKKEH-REOHCLBHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Apis ceranaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentL-alpha-amino acids  
Alternative Parents
Substituents
  • L-alpha-amino acid
    • 

  • Seleninic acid or derivatives
    • 

  • Amino acid
    • 

  • Selenenic acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Primary amine
    • 

  • Organoselenium compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-3.2ALOGPS
logP-3.7ChemAxon
logS0.26ALOGPS
pKa (Strongest Acidic)0.89ChemAxon
pKa (Strongest Basic)8.88ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area100.62 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.35 m³·mol⁻¹ChemAxon
Polarizability12.88 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05705  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound49787005  
PDB IDNot Available
ChEBI ID28454  
Good Scents IDNot Available
References
General References
  1. Block E, Birringer M, Jiang W, Nakahodo T, Thompson HJ, Toscano PJ, Uzar H, Zhang X, Zhu Z: Allium chemistry: synthesis, natural occurrence, biological activity, and chemistry of Se-alk(en)ylselenocysteines and their gamma-glutamyl derivatives and oxidation products. J Agric Food Chem. 2001 Jan;49(1):458-70. doi: 10.1021/jf001097b. [PubMed:11305255  ] 
  2. LOTUS database [Link]