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Showing NP-Card for Maltobionic acid (NP0336722)

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Record Information
Version2.0
Created at2024-09-11 07:33:40 UTC
Updated at2024-09-11 07:33:41 UTC
NP-MRD IDNP0336722
Secondary Accession NumbersNone
Natural Product Identification
Common NameMaltobionic acid
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336722 (Maltobionic acid)


  Mrv2104 05262310052D          

 24 24  0  0  0  0            999 V2000
    2.5171   -1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -2.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
Download

3D MOL for NP0336722 (Maltobionic acid)

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3D SDF for NP0336722 (Maltobionic acid)

  Mrv2104 05262310052D          

 24 24  0  0  0  0            999 V2000
    2.5171   -1.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8572   -2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -1.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712   -0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    1.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5171    0.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -1.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8667   -2.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -3.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    1.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3712    1.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)

> <INCHI_KEY>
JYTUSYBCFIZPBE-UHFFFAOYNA-N

> <FORMULA>
C12H22O12

> <MOLECULAR_WEIGHT>
358.296

> <EXACT_MASS>
358.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.66470378465536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid

> <JCHEM_LOGP>
-5.180579956333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.102947959919355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.261370489979411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5247961073479206

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
70.6843

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
maltobionic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336722 (Maltobionic acid)
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PDB for NP0336722 (Maltobionic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       4.699  -3.312   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.467  -4.238   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.080  -3.467   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.001  -4.391   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.386  -3.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.539  -2.234   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.693  -1.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.539   0.230   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.693   1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.693   2.696   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.925   3.619   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.771   5.161   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.003   5.931   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.850  -0.693   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.080   0.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.312   1.462   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.699   0.847   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.080  -1.926   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.618  -4.699   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.386   5.931   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.155  -5.931   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.312   3.466   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.080  -2.389   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.693   3.311   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15    9   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    3    7                                                       
CONECT   19    5                                                            
CONECT   20   12                                                            
CONECT   21    4                                                            
CONECT   22   11                                                            
CONECT   23    6                                                            
CONECT   24   10                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

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3D PDB for NP0336722 (Maltobionic acid)
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SMILES for NP0336722 (Maltobionic acid)
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)=O
Download
INCHI for NP0336722 (Maltobionic acid)
InChI=1/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H22O12
Average Mass358.2960 Da
Monoisotopic Mass358.11113 Da
IUPAC Name2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoic acid
Traditional Namemaltobionic acid
CAS Registry NumberNot Available
SMILES
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(O)=O
InChI Identifier
InChI=1/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)
InChI KeyJYTUSYBCFIZPBE-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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-5.2ChemAxon
pKa (Strongest Acidic)3.26ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area217.6 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity70.68 m³·mol⁻¹ChemAxon
Polarizability31.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available