Np mrd loader

Showing NP-Card for pentahomoserine (NP0284431)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-09 12:07:39 UTC
Updated at2022-09-09 12:07:39 UTC
NP-MRD IDNP0284431
Secondary Accession NumbersNone
Natural Product Identification
Common Namepentahomoserine
DescriptionL-2-Amino-5-hydroxypentanoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). L-2-Amino-5-hydroxypentanoic acid is a very strong basic compound (based on its pKa). Outside of the human body, L-2-Amino-5-hydroxypentanoic acid has been detected, but not quantified in, pulses. This could make L-2-amino-5-hydroxypentanoic acid a potential biomarker for the consumption of these foods.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0284431 (pentahomoserine)


  Mrv0541 05061306032D          

  9  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
M  END
Download

3D MOL for NP0284431 (pentahomoserine)

     RDKit          3D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -0.7934    1.4024   -0.2498 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.0150   -0.4438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0467   -0.8876    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.7371   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657    0.6188   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    0.5429   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134   -0.3714    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -1.5562    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    0.5702    0.6937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.9105   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    1.7159    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824   -0.2310   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792   -1.9499   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.7578    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830   -1.4543    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295   -1.0267   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4922    1.3406   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.9331    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862   -0.4057   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954    0.3583    1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  9  1  0
  7  8  2  0
  1 10  1  0
  1 11  1  0
  2 12  1  6
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  9 20  1  0
M  END
Download

3D SDF for NP0284431 (pentahomoserine)


  Mrv0541 05061306032D          

  9  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CCCO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)

> <INCHI_KEY>
CZWARROQQFCFJB-UHFFFAOYSA-N

> <FORMULA>
C5H11NO3

> <MOLECULAR_WEIGHT>
133.1457

> <EXACT_MASS>
133.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.466095678628143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-hydroxypentanoic acid

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-3.3102086998554663

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.972779968871116

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.355263439981361

> <JCHEM_PKA_STRONGEST_BASIC>
9.224033884543951

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
31.551000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy norvaline

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0284431 (pentahomoserine)

Download
PDB for NP0284431 (pentahomoserine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4    8    9                                                  
CONECT    6    4                                                            
CONECT    7    3                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

Download
3D PDB for NP0284431 (pentahomoserine)
Download
SMILES for NP0284431 (pentahomoserine)
NC(CCCO)C(O)=O
Download
INCHI for NP0284431 (pentahomoserine)
InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)
Download
View in JSmol
Synonyms
ValueSource
L-2-Amino-5-hydroxypentanoateGenerator
2-Amino-5-hydroxypentanoateGenerator
2-Amino-5-hydroxyvaleric acidMeSH
2-Amino-5-hydroxyvaleric acid, (L)-isomerMeSH
5-Hydroxy-2-aminovalerateMeSH
5-OH-2-NH2-ValerateMeSH
5-Hydroxy-2-aminovaleric acidMeSH
5-HydroxynorvalineMeSH
alpha-Amino-delta-hydroxyvaleric acidMeSH
2-Amino-5-hydroxyvaleric acid, (DL)-isomerMeSH
HAVA-5 CPDMeSH
Chemical FormulaC5H11NO3
Average Mass133.1457 Da
Monoisotopic Mass133.07389 Da
IUPAC Name2-amino-5-hydroxypentanoic acid
Traditional Name5-hydroxy norvaline
CAS Registry NumberNot Available
SMILES
NC(CCCO)C(O)=O
InChI Identifier
InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)
InChI KeyCZWARROQQFCFJB-UHFFFAOYSA-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids  
Alternative Parents
Substituents
  • Alpha-amino acid
    • 

  • Fatty acid
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Primary amine
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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-3.2ALOGPS
logP-3.3ChemAxon
logS0.3ALOGPS
pKa (Strongest Acidic)2.36ChemAxon
pKa (Strongest Basic)9.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.55 m³·mol⁻¹ChemAxon
Polarizability13.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031658  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008318  
KNApSAcK IDNot Available
Chemspider ID86255  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95562  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]