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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:06:22 UTC

Update Date

2022-03-07 02:53:41 UTC

HMDB ID

HMDB0033390

Secondary Accession Numbers

HMDB33390

Metabolite Identification

Common Name

C.I. Acid Green 50

Description

C.I. Acid Green 50 belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings. Based on a literature review very few articles have been published on C.I. Acid Green 50.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241216432D          

 38 41  0  0  0  0            999 V2000
   -2.1424    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    2.0641    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1397    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.0641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4315   -2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -2.4766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.0641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 18  2  0  0  0  0
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 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  CHG  2   8   1  31  -1
M  END

HMDB0033390
     RDKit          3D
C.I. Acid Green 50
 64 67  0  0  0  0  0  0  0  0999 V2000
    6.4399   -2.0150   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -1.4306    0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -1.2801    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -1.0048    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    0.2881   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.7208   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.1312   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009    0.2924   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    1.3716    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    2.2835    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    3.3676    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    3.6904    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    4.7637    1.5407 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2873    5.6469    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    5.1209    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    2.7693    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.6715   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -0.6280   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -0.8065   -2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.0930   -3.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.6986   -3.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -1.9302   -4.9489 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6682   -2.3890   -5.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -0.6290   -5.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.0500   -5.5362 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0499   -2.3954   -2.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -2.2300   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -2.9503   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -2.7950    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -3.6933    1.5636 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3980   -3.8066    3.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -5.0732    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -2.8482    1.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -1.9128    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -1.2049    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.3240   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -1.4489    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -1.8725    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -1.2127   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -2.7871   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166   -2.5451   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6536   -2.2408    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -0.8204    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    0.9715   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.7304   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    2.0380    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0283   -0.1259   -4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -3.1065   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -3.6511   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7592   -3.0678    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -1.7610    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4970   -2.8809    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 21 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 29 34  2  0
 34 35  1  0
 35 36  2  0
  7 37  1  0
 37 38  2  0
 38  4  1  0
 17  9  1  0
 36 18  1  0
 36 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  5 45  1  0
  6 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
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 17 56  1  0
 20 57  1  0
 26 58  1  0
 28 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 37 63  1  0
 38 64  1  0
M  CHG  2  13   1  25  -1
M  END


  Mrv0541 02241216432D          

 38 41  0  0  0  0            999 V2000
   -2.1424    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    2.0641    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5713    1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    2.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7136    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -2.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4315   -2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -2.4766    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.0641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -1.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563   -2.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713   -2.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.0613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    1.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8535    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 18  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  CHG  2   8   1  31  -1
M  END
> <DATABASE_ID>
HMDB0033390

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C(O)C(=CC2=C1C=CC(=C2)S(O)(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H26N2O7S2/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36/h5-16H,1-4H3,(H2,31,32,33,34,35,36)

> <INCHI_KEY>
QEFJYMFUMVHTBR-UHFFFAOYSA-N

> <FORMULA>
C27H26N2O7S2

> <MOLECULAR_WEIGHT>
554.635

> <EXACT_MASS>
554.118142576

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.100108481456864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
1.9560716451644384

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.7055065112342644

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4275149538697685

> <JCHEM_PKA_STRONGEST_BASIC>
4.456053512808831

> <JCHEM_POLAR_SURFACE_AREA>
138.04999999999998

> <JCHEM_REFRACTIVITY>
170.1297

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033390
     RDKit          3D
C.I. Acid Green 50
 64 67  0  0  0  0  0  0  0  0999 V2000
    6.4399   -2.0150   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -1.4306    0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -1.2801    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -1.0048    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    0.2881   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.7208   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.1312   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009    0.2924   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    1.3716    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    2.2835    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    3.3676    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    3.6904    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    4.7637    1.5407 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2873    5.6469    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    5.1209    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    2.7693    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.6715   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -0.6280   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -0.8065   -2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.0930   -3.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.6986   -3.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -1.9302   -4.9489 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6682   -2.3890   -5.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -0.6290   -5.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.0500   -5.5362 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0499   -2.3954   -2.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -2.2300   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -2.9503   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -2.7950    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -3.6933    1.5636 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3980   -3.8066    3.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -5.0732    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -2.8482    1.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -1.9128    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -1.2049    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.3240   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -1.4489    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -1.8725    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -1.2127   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -2.7871   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166   -2.5451   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.6075    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536   -2.2408    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -0.8204    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    0.9715   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.7304   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    2.0380    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    4.0196    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    5.1466    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    5.9370    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    6.5685    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057    5.1468    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    4.3779    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    6.1370    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    3.0520   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    1.0304   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -0.1259   -4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -3.1065   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -3.6511   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7592   -3.0678    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -1.7610    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -0.5391    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -2.1553    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -2.8809    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 21 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 29 34  2  0
 34 35  1  0
 35 36  2  0
  7 37  1  0
 37 38  2  0
 38  4  1  0
 17  9  1  0
 36 18  1  0
 36 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  5 45  1  0
  6 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 20 57  1  0
 26 58  1  0
 28 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 37 63  1  0
 38 64  1  0
M  CHG  2  13   1  25  -1
M  END

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  C   UNK     0      -3.999   3.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.999   1.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.337   1.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.337   3.083   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.003   0.773   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -5.332   3.853   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0      -6.666   3.083   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.332   5.393   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.332   1.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.003  -0.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.337  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.337  -3.083   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.003  -3.853   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.329  -3.083   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.329  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.662   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.994   1.543   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.994   3.078   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.662   3.845   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.332   3.078   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.664  -3.853   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.997  -3.083   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.997  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.664  -0.773   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.672  -0.770   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0      -2.672  -3.853   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0      -4.007  -3.083   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.672  -5.393   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.007  -4.623   0.000  0.00  0.00           O-1
HETATM   32  S   UNK     0       5.332  -3.853   0.000  0.00  0.00           S+0
HETATM   33  O   UNK     0       6.666  -3.083   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.332  -5.393   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.666  -4.623   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       5.327   3.848   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.661   3.078   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.327   5.388   0.000  0.00  0.00           C+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    4   11   12                                                  
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   18   22                                                  
CONECT   12    7   13   17                                                  
CONECT   13   12   14   27                                                  
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   12   16   26                                                  
CONECT   18   11   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   36                                                  
CONECT   21   20   22                                                       
CONECT   22   11   21                                                       
CONECT   23   16   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   17   25                                                       
CONECT   27   13                                                            
CONECT   28   14   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   24   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   20   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0033390
HETATM    1  C1  UNL     1       6.440  -2.015  -0.543  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.668  -1.431   0.521  1.00  0.00           N  
HETATM    3  C2  UNL     1       6.283  -1.280   1.843  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.322  -1.005   0.288  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.044   0.288  -0.111  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.744   0.721  -0.342  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.679  -0.131  -0.180  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.301   0.292  -0.381  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.255   1.372   0.147  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.468   2.284   1.029  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.118   3.368   1.463  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.476   3.690   1.091  1.00  0.00           C  
HETATM   13  N2  UNL     1      -2.024   4.764   1.541  1.00  0.00           N1+
HETATM   14  C12 UNL     1      -1.287   5.647   2.417  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.378   5.121   1.188  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.205   2.769   0.202  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.643   1.671  -0.252  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.518  -0.628  -1.178  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.264  -0.807  -2.540  1.00  0.00           C  
HETATM   20  O1  UNL     1       0.746  -0.093  -3.126  1.00  0.00           O  
HETATM   21  C18 UNL     1      -1.044  -1.699  -3.245  1.00  0.00           C  
HETATM   22  S1  UNL     1      -0.738  -1.930  -4.949  1.00  0.00           S  
HETATM   23  O2  UNL     1       0.668  -2.389  -5.202  1.00  0.00           O  
HETATM   24  O3  UNL     1      -1.015  -0.629  -5.689  1.00  0.00           O  
HETATM   25  O4  UNL     1      -1.817  -3.050  -5.536  1.00  0.00           O1-
HETATM   26  C19 UNL     1      -2.050  -2.395  -2.613  1.00  0.00           C  
HETATM   27  C20 UNL     1      -2.316  -2.230  -1.256  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.311  -2.950  -0.632  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.550  -2.795   0.726  1.00  0.00           C  
HETATM   30  S2  UNL     1      -4.805  -3.693   1.564  1.00  0.00           S  
HETATM   31  O5  UNL     1      -4.398  -3.807   3.021  1.00  0.00           O  
HETATM   32  O6  UNL     1      -4.962  -5.073   1.009  1.00  0.00           O  
HETATM   33  O7  UNL     1      -6.267  -2.848   1.538  1.00  0.00           O  
HETATM   34  C23 UNL     1      -2.783  -1.913   1.449  1.00  0.00           C  
HETATM   35  C24 UNL     1      -1.791  -1.205   0.789  1.00  0.00           C  
HETATM   36  C25 UNL     1      -1.520  -1.324  -0.548  1.00  0.00           C  
HETATM   37  C26 UNL     1       1.963  -1.449   0.226  1.00  0.00           C  
HETATM   38  C27 UNL     1       3.253  -1.873   0.454  1.00  0.00           C  
HETATM   39  H1  UNL     1       6.749  -1.213  -1.242  1.00  0.00           H  
HETATM   40  H2  UNL     1       5.834  -2.787  -1.104  1.00  0.00           H  
HETATM   41  H3  UNL     1       7.317  -2.545  -0.164  1.00  0.00           H  
HETATM   42  H4  UNL     1       7.153  -0.607   1.732  1.00  0.00           H  
HETATM   43  H5  UNL     1       6.654  -2.241   2.237  1.00  0.00           H  
HETATM   44  H6  UNL     1       5.578  -0.820   2.554  1.00  0.00           H  
HETATM   45  H7  UNL     1       4.873   0.972  -0.242  1.00  0.00           H  
HETATM   46  H8  UNL     1       2.575   1.730  -0.672  1.00  0.00           H  
HETATM   47  H9  UNL     1       1.505   2.038   1.335  1.00  0.00           H  
HETATM   48  H10 UNL     1       0.452   4.020   2.115  1.00  0.00           H  
HETATM   49  H11 UNL     1      -1.104   5.147   3.400  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.302   5.937   2.003  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.852   6.569   2.629  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.506   5.147   0.086  1.00  0.00           H  
HETATM   53  H15 UNL     1      -4.096   4.378   1.593  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.628   6.137   1.545  1.00  0.00           H  
HETATM   55  H17 UNL     1      -3.226   3.052  -0.052  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.222   1.030  -0.914  1.00  0.00           H  
HETATM   57  H19 UNL     1       1.028  -0.126  -4.074  1.00  0.00           H  
HETATM   58  H20 UNL     1      -2.679  -3.106  -3.160  1.00  0.00           H  
HETATM   59  H21 UNL     1      -3.925  -3.651  -1.191  1.00  0.00           H  
HETATM   60  H22 UNL     1      -6.759  -3.068   2.375  1.00  0.00           H  
HETATM   61  H23 UNL     1      -2.933  -1.761   2.509  1.00  0.00           H  
HETATM   62  H24 UNL     1      -1.198  -0.539   1.389  1.00  0.00           H  
HETATM   63  H25 UNL     1       1.169  -2.155   0.367  1.00  0.00           H  
HETATM   64  H26 UNL     1       3.497  -2.881   0.767  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    4
CONECT    3   42   43   44
CONECT    4    5    5   38
CONECT    5    6   45
CONECT    6    7    7   46
CONECT    7    8   37
CONECT    8    9    9   18
CONECT    9   10   17
CONECT   10   11   11   47
CONECT   11   12   48
CONECT   12   13   13   16
CONECT   13   14   15
CONECT   14   49   50   51
CONECT   15   52   53   54
CONECT   16   17   17   55
CONECT   17   56
CONECT   18   19   19   36
CONECT   19   20   21
CONECT   20   57
CONECT   21   22   26   26
CONECT   22   23   23   24   24
CONECT   22   25
CONECT   26   27   58
CONECT   27   28   28   36
CONECT   28   29   59
CONECT   29   30   34   34
CONECT   30   31   31   32   32
CONECT   30   33
CONECT   33   60
CONECT   34   35   61
CONECT   35   36   36   62
CONECT   37   38   38   63
CONECT   38   64
END

HMDB0033390
     RDKit          3D
C.I. Acid Green 50
 64 67  0  0  0  0  0  0  0  0999 V2000
    6.4399   -2.0150   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -1.4306    0.5214 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832   -1.2801    1.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -1.0048    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    0.2881   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.7208   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.1312   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009    0.2924   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552    1.3716    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    2.2835    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178    3.3676    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4756    3.6904    1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0244    4.7637    1.5407 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2873    5.6469    2.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3781    5.1209    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    2.7693    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6427    1.6715   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5184   -0.6280   -1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641   -0.8065   -2.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.0930   -3.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -1.6986   -3.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -1.9302   -4.9489 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6682   -2.3890   -5.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -0.6290   -5.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.0500   -5.5362 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0499   -2.3954   -2.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -2.2300   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3109   -2.9503   -0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497   -2.7950    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -3.6933    1.5636 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.3980   -3.8066    3.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622   -5.0732    1.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2672   -2.8482    1.5377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7825   -1.9128    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -1.2049    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.3240   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -1.4489    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -1.8725    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7495   -1.2127   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341   -2.7871   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166   -2.5451   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1534   -0.6075    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536   -2.2408    2.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5779   -0.8204    2.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726    0.9715   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.7304   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053    2.0380    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    4.0196    2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    5.1466    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    5.9370    2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8516    6.5685    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057    5.1468    0.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0962    4.3779    1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6283    6.1370    1.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257    3.0520   -0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222    1.0304   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0283   -0.1259   -4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -3.1065   -3.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247   -3.6511   -1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7592   -3.0678    2.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -1.7610    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -0.5391    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1695   -2.1553    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -2.8809    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
  8 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 21 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 29 34  2  0
 34 35  1  0
 35 36  2  0
  7 37  1  0
 37 38  2  0
 38  4  1  0
 17  9  1  0
 36 18  1  0
 36 27  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  5 45  1  0
  6 46  1  0
 10 47  1  0
 11 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 17 56  1  0
 20 57  1  0
 26 58  1  0
 28 59  1  0
 33 60  1  0
 34 61  1  0
 35 62  1  0
 37 63  1  0
 38 64  1  0
M  CHG  2  13   1  25  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acid brilliant green	HMDB
C.I. 44090	HMDB
C.I. FOOD green 4	HMDB
e142	HMDB
FOOD Green S	HMDB
Green S	HMDB
Lissamine green b	HMDB
N-[4-[[4-(dimethylamino)Phenyl](2-hydroxy-3,6-disulfO-1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylidene]-1-methylmethanaminium hydroxide inner salt	HMDB
(5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulfO-2,6-dihydronaphthalen-2-ylidene)(hydroxy)-λ⁶-sulfanoylolic acid	Generator
(5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulphO-2,6-dihydronaphthalen-2-ylidene)(hydroxy)-λ⁶-sulphanoylolate	Generator
(5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-oxo-7-sulphO-2,6-dihydronaphthalen-2-ylidene)(hydroxy)-λ⁶-sulphanoylolic acid	Generator

Chemical Formula

C₂₇H₂₆N₂O₇S₂

Average Molecular Weight

554.635

Monoisotopic Molecular Weight

554.118142576

IUPAC Name

4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate

Traditional Name

4-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-3-hydroxy-7-sulfonaphthalene-2-sulfonate

CAS Registry Number

25317-10-6

SMILES

CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C(O)C(=CC2=C1C=CC(=C2)S(O)(=O)=O)S([O-])(=O)=O

InChI Identifier

InChI=1S/C27H26N2O7S2/c1-28(2)20-9-5-17(6-10-20)25(18-7-11-21(12-8-18)29(3)4)26-23-14-13-22(37(31,32)33)15-19(23)16-24(27(26)30)38(34,35)36/h5-16H,1-4H3,(H2,31,32,33,34,35,36)

InChI Key

QEFJYMFUMVHTBR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfonated stilbenes. These are stilbenes that carry a sulfone group at one or more positions of either benzene rings.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Sulfonated stilbenes

Direct Parent

Sulfonated stilbenes

Alternative Parents

Substituents

Sulfonated stilbene
Naphthalene sulfonate
2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonic acid or derivatives
2-naphthalene sulfonate
2-naphthol
Naphthalene
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Monocyclic benzene moiety
Secondary ketimine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Azomethine
Sulfonyl
Organosulfonic acid
Tertiary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic zwitterion
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033390)
Cytoplasm (HMDB: HMDB0033390)

Source

Exogenous

Food

Food (HMDB: HMDB0033390)

Endogenous

Plant

Plant (HMDB: HMDB0033390)

Not Available

Nutrient (HMDB: HMDB0033390)

Industrial application

Dye (HMDB: HMDB0033390)

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	-0.94	ALOGPS
logP	1.96	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	4.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	138.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	170.13 m³·mol⁻¹	ChemAxon
Polarizability	57.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.22	30932474
DeepCCS	[M-H]-	210.067	30932474
DeepCCS	[M-2H]-	243.304	30932474
DeepCCS	[M+Na]+	217.961	30932474
AllCCS	[M+H]+	226.8	32859911
AllCCS	[M+H-H2O]+	225.0	32859911
AllCCS	[M+NH4]+	228.4	32859911
AllCCS	[M+Na]+	228.8	32859911
AllCCS	[M-H]-	219.5	32859911
AllCCS	[M+Na-2H]-	220.9	32859911
AllCCS	[M+HCOO]-	222.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Green 50	CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C(O)C(=CC2=C1C=CC(=C2)S(O)(=O)=O)S([O-])(=O)=O	7705.9	Standard polar	33892256
C.I. Acid Green 50	CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C(O)C(=CC2=C1C=CC(=C2)S(O)(=O)=O)S([O-])(=O)=O	3318.5	Standard non polar	33892256
C.I. Acid Green 50	CN(C)C1=CC=C(C=C1)C(=C1C=CC(C=C1)=[N+](C)C)C1=C(O)C(=CC2=C1C=CC(=C2)S(O)(=O)=O)S([O-])(=O)=O	5054.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
C.I. Acid Green 50,1TMS,isomer #1	CN(C)C1=CC=C(C(=C2C=CC(=[N+](C)C)C=C2)C2=C(O[Si](C)(C)C)C(S(=O)(=O)[O-])=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1	4993.4	Semi standard non polar	33892256
C.I. Acid Green 50,1TMS,isomer #2	CN(C)C1=CC=C(C(=C2C=CC(=[N+](C)C)C=C2)C2=C(O)C(S(=O)(=O)[O-])=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1	5020.6	Semi standard non polar	33892256
C.I. Acid Green 50,2TMS,isomer #1	CN(C)C1=CC=C(C(=C2C=CC(=[N+](C)C)C=C2)C2=C(O[Si](C)(C)C)C(S(=O)(=O)[O-])=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1	4851.3	Semi standard non polar	33892256
C.I. Acid Green 50,2TMS,isomer #1	CN(C)C1=CC=C(C(=C2C=CC(=[N+](C)C)C=C2)C2=C(O[Si](C)(C)C)C(S(=O)(=O)[O-])=CC3=CC(S(=O)(=O)O[Si](C)(C)C)=CC=C23)C=C1	4456.2	Standard non polar	33892256
C.I. Acid Green 50,1TBDMS,isomer #1	CN(C)C1=CC=C(C(=C2C=CC(=[N+](C)C)C=C2)C2=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)[O-])=CC3=CC(S(=O)(=O)O)=CC=C23)C=C1	5280.6	Semi standard non polar	33892256
C.I. Acid Green 50,1TBDMS,isomer #2	CN(C)C1=CC=C(C(=C2C=CC(=[N+](C)C)C=C2)C2=C(O)C(S(=O)(=O)[O-])=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1	5225.3	Semi standard non polar	33892256
C.I. Acid Green 50,2TBDMS,isomer #1	CN(C)C1=CC=C(C(=C2C=CC(=[N+](C)C)C=C2)C2=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)[O-])=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1	5290.8	Semi standard non polar	33892256
C.I. Acid Green 50,2TBDMS,isomer #1	CN(C)C1=CC=C(C(=C2C=CC(=[N+](C)C)C=C2)C2=C(O[Si](C)(C)C(C)(C)C)C(S(=O)(=O)[O-])=CC3=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C23)C=C1	4931.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Green 50 GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0011960000-ba095700dac7281fa9c4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Green 50 GC-MS (1 TMS) - 70eV, Positive	splash10-0h9r-5010194000-6d06e15711b4c2ffc33f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Green 50 GC-MS ("C.I. Acid Green 50,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Green 50 GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Green 50 GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - C.I. Acid Green 50 GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 10V, Positive-QTOF	splash10-0a4i-0000090000-27fd80bfa7bdcb9ec6ff	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 20V, Positive-QTOF	splash10-0aor-0110190000-dedf48fbf291a99bfb06	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 40V, Positive-QTOF	splash10-0f6t-8930010000-eddac4b5897d90113518	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 10V, Negative-QTOF	splash10-0udi-0000090000-b9295d5013cb712cb90b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 20V, Negative-QTOF	splash10-0udi-0000090000-471198357787b85d9f69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 40V, Negative-QTOF	splash10-05o0-9010330000-53ccdba4cc419a3ba698	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 10V, Positive-QTOF	splash10-0a4i-0000390000-5096686c28c005316186	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 20V, Positive-QTOF	splash10-05di-0000940000-e48077dcd53ad60412fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 40V, Positive-QTOF	splash10-0uk9-0143890000-3d9ac09ecce25273800f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 10V, Negative-QTOF	splash10-0uk9-0000590000-a7024d314ab9b965f011	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 20V, Negative-QTOF	splash10-0fk9-0000970000-e0066d266d92d42c81b1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - C.I. Acid Green 50 40V, Negative-QTOF	splash10-0f7o-1009300000-2b76bfda60ee262fe6d3	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011423

KNApSAcK ID

Not Available

Chemspider ID

82526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91394

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

C.I. Acid Green 50 → 3-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]-4-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-7-sulfonaphthalene-2-sulfonate	details

Showing metabocard for C.I. Acid Green 50 (HMDB0033390)

MOL for HMDB0033390 (C.I. Acid Green 50)

3D MOL for HMDB0033390 (C.I. Acid Green 50)

3D SDF for HMDB0033390 (C.I. Acid Green 50)

3D-SDF for HMDB0033390 (C.I. Acid Green 50)

PDB for HMDB0033390 (C.I. Acid Green 50)

3D PDB for HMDB0033390 (C.I. Acid Green 50)

SMILES for HMDB0033390 (C.I. Acid Green 50)

INCHI for HMDB0033390 (C.I. Acid Green 50)

Structure for HMDB0033390 (C.I. Acid Green 50)

3D Structure for HMDB0033390 (C.I. Acid Green 50)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions