NP-MRD: Showing NP-Card for Erioglaucine A (NP0338233)

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Record Information

Version

2.0

Created at

2024-09-11 14:30:30 UTC

Updated at

2024-09-11 14:30:30 UTC

NP-MRD ID

NP0338233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erioglaucine A

Description

Erioglaucine A, also known as alphazurine or brilliant blue 9, belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine. Erioglaucine A is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309202D          

 51 55  0  0  0  0            999 V2000
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   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
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 27  9  1  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  2  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33 11  2  0  0  0  0
 33 23  1  0  0  0  0
 34 12  2  0  0  0  0
 34 24  1  0  0  0  0
 35 13  2  0  0  0  0
 36 14  2  0  0  0  0
 36 35  1  0  0  0  0
 37 29  2  0  0  0  0
 37 30  1  0  0  0  0
 37 35  1  0  0  0  0
 38  3  1  0  0  0  0
 38 25  1  0  0  0  0
 38 31  2  0  0  0  0
 39  4  1  0  0  0  0
 39 26  1  0  0  0  0
 39 32  1  0  0  0  0
 49 33  1  0  0  0  0
 49 40  2  0  0  0  0
 49 41  2  0  0  0  0
 49 42  1  0  0  0  0
 50 34  1  0  0  0  0
 50 43  2  0  0  0  0
 50 44  2  0  0  0  0
 50 45  1  0  0  0  0
 51 36  1  0  0  0  0
 51 46  1  0  0  0  0
 51 47  2  0  0  0  0
 51 48  2  0  0  0  0
M  CHG  1  38   1
M  END


  Mrv0541 05061309202D          

 51 55  0  0  0  0            999 V2000
   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   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
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283    6.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6052   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2552   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 27  9  1  0  0  0  0
 27 23  2  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 17  2  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 21  2  0  0  0  0
 32 22  1  0  0  0  0
 33 11  2  0  0  0  0
 33 23  1  0  0  0  0
 34 12  2  0  0  0  0
 34 24  1  0  0  0  0
 35 13  2  0  0  0  0
 36 14  2  0  0  0  0
 36 35  1  0  0  0  0
 37 29  2  0  0  0  0
 37 30  1  0  0  0  0
 37 35  1  0  0  0  0
 38  3  1  0  0  0  0
 38 25  1  0  0  0  0
 38 31  2  0  0  0  0
 39  4  1  0  0  0  0
 39 26  1  0  0  0  0
 39 32  1  0  0  0  0
 49 33  1  0  0  0  0
 49 40  2  0  0  0  0
 49 41  2  0  0  0  0
 49 42  1  0  0  0  0
 50 34  1  0  0  0  0
 50 43  2  0  0  0  0
 50 44  2  0  0  0  0
 50 45  1  0  0  0  0
 51 36  1  0  0  0  0
 51 46  1  0  0  0  0
 51 47  2  0  0  0  0
 51 48  2  0  0  0  0
M  CHG  1  38   1
M  END
> <DATABASE_ID>
NP0338233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=CC=C1S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1

> <INCHI_KEY>
CTRXDTYTAAKVSM-UHFFFAOYSA-O

> <FORMULA>
C37H37N2O9S3

> <MOLECULAR_WEIGHT>
749.893

> <EXACT_MASS>
749.166117862

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
77.26198343898037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
2.6495560096254938

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8438821385351813

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3562424774820387

> <JCHEM_PKA_STRONGEST_BASIC>
3.499225441884788

> <JCHEM_POLAR_SURFACE_AREA>
169.35999999999999

> <JCHEM_REFRACTIVITY>
222.1652000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -4.001  13.090   0.000  0.00  0.00           N+1
HETATM   39  N   UNK     0      -9.336   3.850   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0     -12.003  14.630   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -11.439  12.526   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -9.899  15.194   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -10.463  -2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.543  -2.310   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.874   8.470   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.206   8.470   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0     -10.669  13.860   0.000  0.00  0.00           S+0
HETATM   50  S   UNK     0     -12.003  -2.310   0.000  0.00  0.00           S+0
HETATM   51  S   UNK     0      -1.334   8.470   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   38                                                       
CONECT    4    2   39                                                       
CONECT    5    6   13                                                       
CONECT    6    5   14                                                       
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   27                                                       
CONECT   10    8   28                                                       
CONECT   11    7   33                                                       
CONECT   12    8   34                                                       
CONECT   13    5   35                                                       
CONECT   14    6   36                                                       
CONECT   15   19   29                                                       
CONECT   16   20   29                                                       
CONECT   17   21   30                                                       
CONECT   18   22   30                                                       
CONECT   19   15   31                                                       
CONECT   20   16   31                                                       
CONECT   21   17   32                                                       
CONECT   22   18   32                                                       
CONECT   23   27   33                                                       
CONECT   24   28   34                                                       
CONECT   25   27   38                                                       
CONECT   26   28   39                                                       
CONECT   27    9   23   25                                                  
CONECT   28   10   24   26                                                  
CONECT   29   15   16   37                                                  
CONECT   30   17   18   37                                                  
CONECT   31   19   20   38                                                  
CONECT   32   21   22   39                                                  
CONECT   33   11   23   49                                                  
CONECT   34   12   24   50                                                  
CONECT   35   13   36   37                                                  
CONECT   36   14   35   51                                                  
CONECT   37   29   30   35                                                  
CONECT   38    3   25   31                                                  
CONECT   39    4   26   32                                                  
CONECT   40   49                                                            
CONECT   41   49                                                            
CONECT   42   49                                                            
CONECT   43   50                                                            
CONECT   44   50                                                            
CONECT   45   50                                                            
CONECT   46   51                                                            
CONECT   47   51                                                            
CONECT   48   51                                                            
CONECT   49   33   40   41   42                                             
CONECT   50   34   43   44   45                                             
CONECT   51   36   46   47   48                                             
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
Alphazurine	HMDB
Brilliant blue 9	HMDB
C.I. 42090	HMDB
C.I. acid blue 9	HMDB
C.I. FOOD blue 2	HMDB
Disulphine lake blue eg	HMDB
e133	HMDB
Eriosky blue	HMDB
FD And C blue no. 1	HMDB
FOOD Blue 1	HMDB
N-Ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfobenzenemethanaminium(1+)	HMDB
N-Ethyl-4-[(4-{ethyl[(3-sulphophenyl)methyl]amino}phenyl)(2-sulphophenyl)methylidene]-N-[(3-sulphophenyl)methyl]cyclohexa-2,5-dien-1-iminium	Generator
Blue no. 1	MeSH
Brilliant blue al (3:1) salt	MeSH
Brilliant blue FCF	MeSH
Brilliant blue, disodium salt	MeSH
FOOD Blue 2	MeSH
Blue 4	MeSH
Brilliant blue	MeSH
Brilliant blue potassium, sodium salt	MeSH
Brilliant blue, aluminium salt	MeSH
F D And C blue #1	MeSH
Caries check blue	MeSH
Erioglaucine	MeSH
D And C blue no.4	MeSH
DC Blue no. 4	MeSH
FD And C blue no.1	MeSH
Acid blue 9	MeSH
Brilliant blue FCF, diammonium salt	MeSH
Brilliant blue diammonium salt	MeSH
Brilliant blue dipotassium salt	MeSH

Chemical Formula

C₃₇H₃₇N₂O₉S₃

Average Mass

749.8930 Da

Monoisotopic Mass

749.16612 Da

IUPAC Name

N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

Traditional Name

N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(2-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium

CAS Registry Number

Not Available

SMILES

CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=CC=C1S(O)(=O)=O

InChI Identifier

InChI=1S/C37H36N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24H,3-4,25-26H2,1-2H3,(H2-,40,41,42,43,44,45,46,47,48)/p+1

InChI Key

CTRXDTYTAAKVSM-UHFFFAOYSA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylbenzamines

Alternative Parents

Substituents

Phenylbenzamine
Diphenylmethane
Benzenesulfonate
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzenesulfonyl group
Tertiary aliphatic/aromatic amine
Benzylamine
Dialkylarylamine
Aniline or substituted anilines
Aralkylamine
Organic sulfonic acid or derivatives
Organosulfonic acid
Azomethine
Sulfonyl
Organosulfonic acid or derivatives
Secondary ketimine
Tertiary amine
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.1	ALOGPS
logP	2.65	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	169.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	222.17 m³·mol⁻¹	ChemAxon
Polarizability	77.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0036785

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015727

KNApSAcK ID

Not Available

Chemspider ID

16603

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Erioglaucine A (NP0338233)

MOL for NP0338233 (Erioglaucine A)

3D MOL for NP0338233 (Erioglaucine A)

3D SDF for NP0338233 (Erioglaucine A)

3D-SDF for NP0338233 (Erioglaucine A)

PDB for NP0338233 (Erioglaucine A)

3D PDB for NP0338233 (Erioglaucine A)

SMILES for NP0338233 (Erioglaucine A)

INCHI for NP0338233 (Erioglaucine A)

Structure for NP0338233 (Erioglaucine A)

3D Structure for NP0338233 (Erioglaucine A)