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Showing NP-Card for hypoglycin a (NP0309770)

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Record Information
Version2.0
Created at2022-09-11 04:35:39 UTC
Updated at2022-09-11 04:35:39 UTC
NP-MRD IDNP0309770
Secondary Accession NumbersNone
Natural Product Identification
Common Namehypoglycin a
Description156-56-9, Also known as hypoglycin a, 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. hypoglycin a is found in Blighia sapida. Based on a literature review very few articles have been published on 156-56-9.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0309770 (hypoglycin a)


  Mrv1652309112206352D          

 10 10  0  0  1  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1743   -1.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for NP0309770 (hypoglycin a)

     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.9672    0.6665    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -0.1813    0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.5544   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -0.4516   -0.5884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3345   -0.5566    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2467    0.5855   -0.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5132    0.6748   -1.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    0.3976    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    0.3424   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    0.2817    1.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.3237    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6581    1.7085    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6281   -1.9619   -1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -2.2894    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718   -0.0496   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -0.5629    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -1.4948   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    1.5237    0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    1.1395   -1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    1.0667   -2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    0.3917    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  6  8  1  0
  8 10  1  0
  8  9  2  0
  2  4  1  0
  7 19  1  0
  7 20  1  0
  6 18  1  1
  5 16  1  0
  5 17  1  0
  4 15  1  6
  3 13  1  0
  3 14  1  0
  1 11  1  0
  1 12  1  0
 10 21  1  0
M  END
Download

3D SDF for NP0309770 (hypoglycin a)


  Mrv1652309112206352D          

 10 10  0  0  1  0            999 V2000
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -1.0632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1743   -1.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3178   -1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309770

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](C[C@H]1CC1=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1

> <INCHI_KEY>
OOJZCXFXPZGUBJ-RITPCOANSA-N

> <FORMULA>
C7H11NO2

> <MOLECULAR_WEIGHT>
141.17

> <EXACT_MASS>
141.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.78325589553923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-[(1R)-2-methylidenecyclopropyl]propanoic acid

> <JCHEM_LOGP>
-2.1110315690711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5154022786939834

> <JCHEM_PKA_STRONGEST_BASIC>
9.508615782922254

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
36.6948

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hypoglycin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0309770 (hypoglycin a)

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PDB for NP0309770 (hypoglycin a)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.659  -0.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.659  -1.985   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.325  -2.755   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.993  -2.755   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.993  -4.295   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.326  -1.985   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    4                                                       
CONECT    4    3    2    5                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0309770 (hypoglycin a)
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SMILES for NP0309770 (hypoglycin a)
N[C@@H](C[C@H]1CC1=C)C(O)=O
Download
INCHI for NP0309770 (hypoglycin a)
InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1
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View in JSmol
Synonyms
ValueSource
Hypoglycin aMeSH
Hypoglycin, (S)-isomerMeSH
HypoglycinMeSH
Hypoglycin, carboxy-(14)C-labeledMeSH
Chemical FormulaC7H11NO2
Average Mass141.1700 Da
Monoisotopic Mass141.07898 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
N[C@@H](C[C@H]1CC1=C)C(O)=O
InChI Identifier
InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1
InChI KeyOOJZCXFXPZGUBJ-RITPCOANSA-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
Blighia sapidaLOTUS 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
    • 

  • Carbocyclic fatty acid
    • 

  • Fatty acyl
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxide
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00001372  
Chemspider ID9943349  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11768666  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]