NP-MRD: Showing NP-Card for Erioglaucine A disodium salt (NP0338643)

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Record Information

Version

2.0

Created at

2024-09-11 16:38:05 UTC

Updated at

2024-09-11 16:38:06 UTC

NP-MRD ID

NP0338643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erioglaucine A disodium salt

Description

Erioglaucine A disodium salt, also known as brilliant blue FCF, disodium salt or FOOD blue no.1, 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 disodium salt is a strong basic compound (based on its pKa). Erioglaucine A disodium salt is used as a food additive ("EAFUS: Everything Added to Food in the United States. "). Erioglaucine A disodium salt is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241221502D          

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3207   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5043   -7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9333   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -4.0145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7912   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -4.8395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9246   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
 25 40  1  0  0  0  0
 40 41  2  0  0  0  0
 22 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  2  0  0  0  0
 14 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  6   1   1   2   1   3  -1  26   1  37  -1  49  -1
M  END


  Mrv0541 02241221502D          

 53 55  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.0018    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3207   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5043   -7.0125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9333   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -4.0145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7912   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266   -4.8395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9246   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -3.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0680   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
 25 40  1  0  0  0  0
 40 41  2  0  0  0  0
 22 41  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  2  0  0  0  0
 14 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  6   1   1   2   1   3  -1  26   1  37  -1  49  -1
M  END
> <DATABASE_ID>
NP0338643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].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/C37H36N2O9S3.2Na/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);;/q;2*+1/p-2

> <INCHI_KEY>
SGHZXLIDFTYFHQ-UHFFFAOYSA-L

> <FORMULA>
C37H34N2Na2O9S3

> <MOLECULAR_WEIGHT>
792.848

> <EXACT_MASS>
792.122182116

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
75.38083601862567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.6495560096254933

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.8438821385351796

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3562424774820387

> <JCHEM_PKA_STRONGEST_BASIC>
3.499225441884788

> <JCHEM_POLAR_SURFACE_AREA>
177.84999999999997

> <JCHEM_REFRACTIVITY>
218.8001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzenesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0       0.000   0.000   0.000  0.00  0.00          Na+1
HETATM    2 Na   UNK     0       1.870   0.000   0.000  0.00  0.00          Na+1
HETATM    3  O   UNK     0      -0.599 -13.090   0.000  0.00  0.00           O-1
HETATM    4  S   UNK     0       0.941 -13.090   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       0.941 -11.550   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.481 -13.090   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.941 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.275 -15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.275 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.941 -17.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.392 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.392 -15.400   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.726 -17.710   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.060 -16.940   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.060 -15.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.393 -14.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.393 -13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.060 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.726 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.726 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.060 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.726 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.726  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.392  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.941  -8.470   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.275  -7.700   0.000  0.00  0.00           N+1
HETATM   27  C   UNK     0       3.609  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.942  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.275  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.609  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.609  -3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.942  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.276  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.276  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.942  -6.160   0.000  0.00  0.00           C+0
HETATM   36  S   UNK     0       7.610  -6.160   0.000  0.00  0.00           S+0
HETATM   37  O   UNK     0       6.840  -7.494   0.000  0.00  0.00           O-1
HETATM   38  O   UNK     0       8.944  -6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.380  -4.826   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.941 -10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.392 -10.780   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.393 -10.010   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.727 -10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.061 -10.010   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.061  -8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.727  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.393  -8.470   0.000  0.00  0.00           C+0
HETATM   48  S   UNK     0      -3.060  -7.700   0.000  0.00  0.00           S+0
HETATM   49  O   UNK     0      -2.290  -9.034   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      -1.726  -6.930   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.830  -6.366   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.393 -17.710   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.727 -16.940   0.000  0.00  0.00           C+0
CONECT    3    4                                                            
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   52                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   42                                                  
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   25   41                                                       
CONECT   41   40   22                                                       
CONECT   42   21   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   48                                                  
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48                                                            
CONECT   52   14   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Value	Source
Brilliant blue FCF, disodium salt	Kegg
FOOD Blue no.1	Kegg

Chemical Formula

C₃₇H₃₄N₂Na₂O₉S₃

Average Mass

792.8480 Da

Monoisotopic Mass

792.12218 Da

IUPAC Name

disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminiumyl}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzene-1-sulfonate

Traditional Name

disodium 3-{[ethyl({4-[(4-{ethyl[(3-sulfonatophenyl)methyl]iminio}cyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]phenyl})amino]methyl}benzenesulfonate

CAS Registry Number

Not Available

SMILES

[Na+].[Na+].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/C37H36N2O9S3.2Na/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);;/q;2*+1/p-2

InChI Key

SGHZXLIDFTYFHQ-UHFFFAOYSA-L

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
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Benzylamine
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Aralkylamine
Azomethine
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary amine
Organic alkali metal salt
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic salt
Organic sodium salt
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic molecular entity (CHEBI:82411 )

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	1.95	ALOGPS
logP	2.65	ChemAxon
logS	-7	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	0	ChemAxon
Polar Surface Area	177.85 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	218.8 m³·mol⁻¹	ChemAxon
Polarizability	75.38 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

HMDB0038579

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017969

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C19352

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19700

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Erioglaucine A disodium salt (NP0338643)

MOL for NP0338643 (Erioglaucine A disodium salt)

3D MOL for NP0338643 (Erioglaucine A disodium salt)

3D SDF for NP0338643 (Erioglaucine A disodium salt)

3D-SDF for NP0338643 (Erioglaucine A disodium salt)

PDB for NP0338643 (Erioglaucine A disodium salt)

3D PDB for NP0338643 (Erioglaucine A disodium salt)

SMILES for NP0338643 (Erioglaucine A disodium salt)

INCHI for NP0338643 (Erioglaucine A disodium salt)

Structure for NP0338643 (Erioglaucine A disodium salt)

3D Structure for NP0338643 (Erioglaucine A disodium salt)