Np mrd loader

Showing NP-Card for Erinacean (NP0069867)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-28 15:11:09 UTC
Updated at2022-04-28 15:11:09 UTC
NP-MRD IDNP0069867
Secondary Accession NumbersNone
Natural Product Identification
Common NameErinacean
DescriptionErinacean belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Erinacean is found in Isodictya erinacea and Isodictya erinecea. Erinacean was first documented in 1998 (PMID: 9461659). Based on a literature review very few articles have been published on erinacean.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0069867 (Erinacean)


  Mrv1652304282217112D          

 16 17  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.6855    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
Download

3D MOL for NP0069867 (Erinacean)

     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.1860    1.2994   -0.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    0.1835   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942   -0.3701    0.1331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877   -0.4813    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    0.4022   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787   -0.1906    0.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    0.4459   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    1.6187   -0.8966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864    2.2037   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180    1.5741   -0.8466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1529    0.4133   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1149   -0.4088    0.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041   -1.4714    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1229   -2.4205    1.3709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753   -1.3328    0.7486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9211   -0.1771    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5774   -1.0421    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -0.5663    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -1.4684   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    1.4394    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790    0.4782   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -1.1021    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108    3.1655   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237   -0.2096    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -1.9829    1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7 16  2  0
 16 15  1  0
 15 13  1  0
 13 14  2  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 11 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
 15 25  1  0
 12 24  1  0
  9 23  1  0
M  END
Download

3D SDF for NP0069867 (Erinacean)


  Mrv1652304282217112D          

 16 17  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4045    0.7827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -0.6855    0.0000 N   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069867

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCNC1=C2NC(=O)NC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)

> <INCHI_KEY>
RXGSEDHUXCWOJX-UHFFFAOYSA-N

> <FORMULA>
C8H9N5O3

> <MOLECULAR_WEIGHT>
223.192

> <EXACT_MASS>
223.07053917

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.5958700225513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(8-oxo-8,9-dihydro-7H-purin-6-yl)amino]propanoic acid

> <ALOGPS_LOGP>
-0.56

> <JCHEM_LOGP>
-1.5154117733761066

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.582059670083376

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.790129968251354

> <JCHEM_PKA_STRONGEST_BASIC>
4.182257188714583

> <JCHEM_POLAR_SURFACE_AREA>
116.24000000000001

> <JCHEM_REFRACTIVITY>
58.26389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0069867 (Erinacean)

Download
PDB for NP0069867 (Erinacean)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0       1.334  -3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.334  -3.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -1.540   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.320  -0.034   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.852   0.127   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.622   1.461   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.478  -1.280   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    4                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

Download
3D PDB for NP0069867 (Erinacean)
Download
SMILES for NP0069867 (Erinacean)
OC(=O)CCNC1=C2NC(=O)NC2=NC=N1
Download
INCHI for NP0069867 (Erinacean)
InChI=1S/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC8H9N5O3
Average Mass223.1920 Da
Monoisotopic Mass223.07054 Da
IUPAC Name3-[(8-oxo-8,9-dihydro-7H-purin-6-yl)amino]propanoic acid
Traditional Name3-[(8-oxo-7,9-dihydropurin-6-yl)amino]propanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCNC1=C2NC(=O)NC2=NC=N1
InChI Identifier
InChI=1S/C8H9N5O3/c14-4(15)1-2-9-6-5-7(11-3-10-6)13-8(16)12-5/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13,16)
InChI KeyRXGSEDHUXCWOJX-UHFFFAOYSA-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
Isodictya erinaceaAnimalia
Isodictya erineceaAnimalia
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentBeta amino acids and derivatives  
Alternative Parents
Substituents
  • Beta amino acid or derivatives
    • 

  • 6-alkylaminopurine
    • 

  • 6-aminopurine
    • 

  • Purinone
    • 

  • Imidazopyrimidine
    • 

  • Purine
    • 

  • Aminopyrimidine
    • 

  • Imidolactam
    • 

  • Pyrimidine
    • 

  • Azole
    • 

  • Heteroaromatic compound
    • 

  • Imidazole
    • 

  • Urea
    • 

  • Carboxylic acid
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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-0.56ALOGPS
logP-1.5ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.79ChemAxon
pKa (Strongest Basic)4.18ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.24 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity58.26 m³·mol⁻¹ChemAxon
Polarizability20.6 ųChemAxon
Number of Rings2ChemAxon
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 IDC00028254  
Chemspider ID8855936  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10680590  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Moon B, Baker BJ, McClintock JB: Purine and nucleoside metabolites from the Antarctic sponge Isodictya erinacea. J Nat Prod. 1998 Jan;61(1):116-8. doi: 10.1021/np970358h. [PubMed:9461659  ]