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Showing NP-Card for betanidin quinone (NP0339880)

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Record Information
Version2.0
Created at2024-09-12 00:01:02 UTC
Updated at2024-09-12 00:01:02 UTC
NP-MRD IDNP0339880
Secondary Accession NumbersNone
Natural Product Identification
Common Namebetanidin quinone
Description Based on a literature review very few articles have been published on betanidin quinone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339880 (betanidin quinone)


  Mrv2104 05272302332D          

 28 30  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8662    4.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 15  2  0  0  0  0
  1 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 24 28  1  0  0  0  0
 17 28  1  0  0  0  0
M  CHG  4   2   1   5  -1  22  -1  26  -1
M  END
Download

3D MOL for NP0339880 (betanidin quinone)

Download
3D SDF for NP0339880 (betanidin quinone)

  Mrv2104 05272302332D          

 28 30  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    2.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9702    3.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8662    4.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 15  2  0  0  0  0
  1 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 24 28  1  0  0  0  0
 17 28  1  0  0  0  0
M  CHG  4   2   1   5  -1  22  -1  26  -1
M  END
> <DATABASE_ID>
NP0339880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]C(=O)C1CC2=CC(=O)C(=O)C=C2[N+]1=CC=C1CC(NC(=C1)C([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H3,23,24,25,26,27,28)/p-2

> <INCHI_KEY>
MCTHLMSFLMEBEK-UHFFFAOYNA-L

> <FORMULA>
C18H12N2O8

> <MOLECULAR_WEIGHT>
384.301

> <EXACT_MASS>
384.060462514

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.04710494173597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(2,6-dicarboxylato-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5,6-dioxo-2,3,5,6-tetrahydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <JCHEM_LOGP>
-3.994823983151315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9066676421736193

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.868401824751172

> <JCHEM_PKA_STRONGEST_BASIC>
1.2445682166468874

> <JCHEM_POLAR_SURFACE_AREA>
169.57

> <JCHEM_REFRACTIVITY>
139.54699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-(2,6-dicarboxylato-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-5,6-dioxo-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339880 (betanidin quinone)
Download
PDB for NP0339880 (betanidin quinone)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.483  -2.637   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0      -3.483   0.031   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.198   0.237   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.250   1.728   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.232   3.513   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.708   4.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.215   5.297   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.245   4.153   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.690   6.762   0.000  0.00  0.00           O-1
HETATM   23  N   UNK     0      -3.678   6.122   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.171   5.802   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.141   6.946   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.365   6.626   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      -1.617   8.411   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.696   4.337   0.000  0.00  0.00           C+0
CONECT    1    2   16                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8                                                       
CONECT   16    1   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   17                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

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3D PDB for NP0339880 (betanidin quinone)
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SMILES for NP0339880 (betanidin quinone)
[O-]C(=O)C1CC2=CC(=O)C(=O)C=C2[N+]1=CC=C1CC(NC(=C1)C([O-])=O)C([O-])=O
Download
INCHI for NP0339880 (betanidin quinone)
InChI=1/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H3,23,24,25,26,27,28)/p-2
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H12N2O8
Average Mass384.3010 Da
Monoisotopic Mass384.06046 Da
IUPAC Name1-[2-(2,6-dicarboxylato-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene]-5,6-dioxo-2,3,5,6-tetrahydro-1H-1lambda5-indol-1-ylium-2-carboxylate
Traditional Name1-[2-(2,6-dicarboxylato-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]-5,6-dioxo-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C1CC2=CC(=O)C(=O)C=C2[N+]1=CC=C1CC(NC(=C1)C([O-])=O)C([O-])=O
InChI Identifier
InChI=1/C18H14N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H3,23,24,25,26,27,28)/p-2
InChI KeyMCTHLMSFLMEBEK-UHFFFAOYNA-L
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-4ChemAxon
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)1.24ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area169.57 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity139.55 m³·mol⁻¹ChemAxon
Polarizability35.05 ųChemAxon
Number of Rings3ChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References