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Showing NP-Card for DIMBOA trihexose (NP0050033)

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Record Information
Version2.0
Created at2022-03-17 21:22:07 UTC
Updated at2022-03-17 21:22:07 UTC
NP-MRD IDNP0050033
Secondary Accession NumbersNone
Natural Product Identification
Common NameDIMBOA trihexose
DescriptionSCHEMBL1005600 belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. SCHEMBL1005600 is a moderately acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050033 (DIMBOA trihexose)


  Mrv1652308141918262D          

 13 12  0  0  0  0            999 V2000
    6.0474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
M  CHG  2   9   1  13  -1
M  END
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3D MOL for NP0050033 (DIMBOA trihexose)

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3D SDF for NP0050033 (DIMBOA trihexose)

  Mrv1652308141918262D          

 13 12  0  0  0  0            999 V2000
    6.0474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -3.0789    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
M  CHG  2   9   1  13  -1
M  END
> <DATABASE_ID>
NP0050033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[N+](C)(C)C(CCC(O)=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c1-9(2,3)6(8(12)13)4-5-7(10)11/h6H,4-5H2,1-3H3,(H-,10,11,12,13)

> <INCHI_KEY>
WTIGXLNNRAGPIV-UHFFFAOYSA-N

> <FORMULA>
C8H15NO4

> <MOLECULAR_WEIGHT>
189.211

> <EXACT_MASS>
189.100107967

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.90865043703368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carboxy-2-(trimethylazaniumyl)butanoate

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-4.2785703051384125

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.147710245421837

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0519487427002336

> <JCHEM_POLAR_SURFACE_AREA>
77.42999999999999

> <JCHEM_REFRACTIVITY>
68.10770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carboxy-2-(trimethylammonio)butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050033 (DIMBOA trihexose)
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PDB for NP0050033 (DIMBOA trihexose)
HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0      11.288  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.725  -4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621  -4.977   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.955  -2.667   0.000  0.00  0.00           N+1
HETATM   10  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.620  -1.127   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.955  -5.747   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.287  -5.747   0.000  0.00  0.00           O-1
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8    9                                                  
CONECT    7    5   10   11                                                  
CONECT    8    6   12   13                                                  
CONECT    9    1    2    3    6                                             
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0050033 (DIMBOA trihexose)
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SMILES for NP0050033 (DIMBOA trihexose)
C[N+](C)(C)C(CCC(O)=O)C([O-])=O
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INCHI for NP0050033 (DIMBOA trihexose)
InChI=1S/C8H15NO4/c1-9(2,3)6(8(12)13)4-5-7(10)11/h6H,4-5H2,1-3H3,(H-,10,11,12,13)
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SynonymsNot Available
Chemical FormulaC8H15NO4
Average Mass189.2110 Da
Monoisotopic Mass189.10011 Da
IUPAC Name4-carboxy-2-(trimethylazaniumyl)butanoate
Traditional Name4-carboxy-2-(trimethylammonio)butanoate
CAS Registry NumberNot Available
SMILES
C[N+](C)(C)C(CCC(O)=O)C([O-])=O
InChI Identifier
InChI=1S/C8H15NO4/c1-9(2,3)6(8(12)13)4-5-7(10)11/h6H,4-5H2,1-3H3,(H-,10,11,12,13)
InChI KeyWTIGXLNNRAGPIV-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentGlutamic acid and derivatives  
Alternative Parents
Substituents
  • Glutamic acid or derivatives
    • 

  • Alpha-amino acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Fatty acid
    • 

  • Quaternary ammonium salt
    • 

  • Tetraalkylammonium salt
    • 

  • Carboxylic acid salt
    • 

  • Carboxylic acid
    • 

  • Organic salt
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic cation
    • 

  • 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-1.4ALOGPS
logP-4.3ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area77.43 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity68.11 m³·mol⁻¹ChemAxon
Polarizability18.91 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 ID74911684  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87186808  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available