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Showing NP-Card for Medicanine (NP0084199)

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Record Information
Version2.0
Created at2022-04-29 05:00:04 UTC
Updated at2022-04-29 05:00:04 UTC
NP-MRD IDNP0084199
Secondary Accession NumbersNone
Natural Product Identification
Common NameMedicanine
Description(2S)-1-(3-hydroxypropyl)azetidine-2-carboxylic acid 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. Medicanine is found in Medicago sativa . Based on a literature review very few articles have been published on (2S)-1-(3-hydroxypropyl)azetidine-2-carboxylic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084199 (Medicanine)


  Mrv1652304292207002D          

 11 11  0  0  1  0            999 V2000
   -0.3020    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  2  0  0  0  0
M  END
Download

3D MOL for NP0084199 (Medicanine)

     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.0379   -2.0991    0.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.2779    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1012   -1.7969    1.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7758    0.1637    0.5548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4311    0.5365   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.2912   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.6741    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    0.2378    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    0.9311   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628    0.4479    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -0.9414   -0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -2.3293    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    0.7983    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -0.1917   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082    1.5921   -0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -0.7802   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    0.9889   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -0.8284    0.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    0.5451    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521    2.0217   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053    0.8080   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.6837    1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.8713   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378   -1.3466    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  0
  4  7  1  0
 11 24  1  0
 10 22  1  0
 10 23  1  0
  9 20  1  0
  9 21  1  0
  8 18  1  0
  8 19  1  0
  6 16  1  0
  6 17  1  0
  5 14  1  0
  5 15  1  0
  4 13  1  1
  3 12  1  0
M  END
Download

3D SDF for NP0084199 (Medicanine)


  Mrv1652304292207002D          

 11 11  0  0  1  0            999 V2000
   -0.3020    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.2334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCN1CC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c9-5-1-3-8-4-2-6(8)7(10)11/h6,9H,1-5H2,(H,10,11)/t6-/m0/s1

> <INCHI_KEY>
ROVDTLLPFWAZJC-LURJTMIESA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.185

> <EXACT_MASS>
159.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.430303982191155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(3-hydroxypropyl)azetidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.590611165025187

> <ALOGPS_LOGS>
0.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.93338380458831

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5738666628397886

> <JCHEM_PKA_STRONGEST_BASIC>
9.352022489230333

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
39.8721

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(3-hydroxypropyl)azetidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0084199 (Medicanine)

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PDB for NP0084199 (Medicanine)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -0.564   4.169   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.770   3.399   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.859   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.859   0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.399   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.169   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.709   2.104   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.479   3.437   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.770  -0.319   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.319   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.104   4.169   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9    3                                                       
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0084199 (Medicanine)
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SMILES for NP0084199 (Medicanine)
OCCCN1CC[C@H]1C(O)=O
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INCHI for NP0084199 (Medicanine)
InChI=1S/C7H13NO3/c9-5-1-3-8-4-2-6(8)7(10)11/h6,9H,1-5H2,(H,10,11)/t6-/m0/s1
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View in JSmol
Synonyms
ValueSource
(2S)-1-(3-Hydroxypropyl)azetidine-2-carboxylateGenerator
Chemical FormulaC7H13NO3
Average Mass159.1850 Da
Monoisotopic Mass159.08954 Da
IUPAC Name(2S)-1-(3-hydroxypropyl)azetidine-2-carboxylic acid
Traditional Name(2S)-1-(3-hydroxypropyl)azetidine-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OCCCN1CC[C@H]1C(O)=O
InChI Identifier
InChI=1S/C7H13NO3/c9-5-1-3-8-4-2-6(8)7(10)11/h6,9H,1-5H2,(H,10,11)/t6-/m0/s1
InChI KeyROVDTLLPFWAZJC-LURJTMIESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Medicago sativaPlant
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
    • 

  • Azetidinecarboxylic acid
    • 

  • 1,3-aminoalcohol
    • 

  • Azetidine
    • 

  • Amino acid
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Alkanolamine
    • 

  • Carboxylic acid
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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-1.9ALOGPS
logP-3.6ChemAxon
logS0.62ALOGPS
pKa (Strongest Acidic)1.57ChemAxon
pKa (Strongest Basic)9.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area60.77 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.87 m³·mol⁻¹ChemAxon
Polarizability16.43 ųChemAxon
Number of Rings1ChemAxon
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 IDC00053465  
Chemspider ID61327957  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131231389  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References