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Showing NP-Card for Phaseolic acid (NP0338320)

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Record Information
Version2.0
Created at2024-09-11 14:53:45 UTC
Updated at2024-09-11 14:53:46 UTC
NP-MRD IDNP0338320
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhaseolic acid
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338320 (Phaseolic acid)


  Mrv2104 05262317252D          

 18 17  0  0  0  0            999 V2000
   -4.7485    2.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    2.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    1.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    3.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    1.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    3.8869    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  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
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
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3D MOL for NP0338320 (Phaseolic acid)

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3D SDF for NP0338320 (Phaseolic acid)

  Mrv2104 05262317252D          

 18 17  0  0  0  0            999 V2000
   -4.7485    2.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3199    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1658    2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2614    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9634    2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    2.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    2.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    2.6716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1409    1.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387    3.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    1.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7947    3.8869    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  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
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCC(O)CCC(O)CCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H22O6/c13-8-2-1-3-9(14)4-5-10(15)6-7-11(16)12(17)18/h9-10,13-15H,1-8H2,(H,17,18)

> <INCHI_KEY>
OPPXDBWFRYVXHW-UHFFFAOYNA-N

> <FORMULA>
C12H22O6

> <MOLECULAR_WEIGHT>
262.302

> <EXACT_MASS>
262.141638428

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.06189870387472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8,12-trihydroxy-2-oxododecanoic acid

> <JCHEM_LOGP>
0.11284344966666644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.948418799229264

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2576566536296796

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922862660209142

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
64.6923

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,8,12-trihydroxy-2-oxododecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338320 (Phaseolic acid)
Download
PDB for NP0338320 (Phaseolic 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      -8.864   5.218   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.507   4.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.197   5.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.843   4.573   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.532   5.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.176   4.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.866   5.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.488   4.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.798   5.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.155   4.822   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.465   5.632   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.819   4.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.130   5.714   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.486   4.987   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.130   3.114   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.752   7.091   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.865   3.363   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.083   7.256   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13                                                            
CONECT   15    6                                                            
CONECT   16    9                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

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3D PDB for NP0338320 (Phaseolic acid)
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SMILES for NP0338320 (Phaseolic acid)
OCCCCC(O)CCC(O)CCC(=O)C(O)=O
Download
INCHI for NP0338320 (Phaseolic acid)
InChI=1/C12H22O6/c13-8-2-1-3-9(14)4-5-10(15)6-7-11(16)12(17)18/h9-10,13-15H,1-8H2,(H,17,18)
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H22O6
Average Mass262.3020 Da
Monoisotopic Mass262.14164 Da
IUPAC Name5,8,12-trihydroxy-2-oxododecanoic acid
Traditional Name5,8,12-trihydroxy-2-oxododecanoic acid
CAS Registry NumberNot Available
SMILES
OCCCCC(O)CCC(O)CCC(=O)C(O)=O
InChI Identifier
InChI=1/C12H22O6/c13-8-2-1-3-9(14)4-5-10(15)6-7-11(16)12(17)18/h9-10,13-15H,1-8H2,(H,17,18)
InChI KeyOPPXDBWFRYVXHW-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
logP0.11ChemAxon
pKa (Strongest Acidic)3.26ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area115.06 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity64.69 m³·mol⁻¹ChemAxon
Polarizability28.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available