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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:58:15 UTC

Update Date

2022-03-07 02:55:04 UTC

HMDB ID

HMDB0036794

Secondary Accession Numbers

HMDB36794

Metabolite Identification

Common Name

Azorhodine 2G

Description

Azorhodine 2G belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review a significant number of articles have been published on Azorhodine 2G.

Structure

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


  Mrv0541 02241215222D          

 31 33  0  0  0  0            999 V2000
    0.7494    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -4.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -3.3367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -3.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -3.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.4118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -0.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    2.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    3.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    3.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

HMDB0036794
     RDKit          3D
Azorhodine 2G
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.6261   -4.2052    2.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -3.2807    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -3.7834    0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -1.9418    1.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -1.0233    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -1.2113   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -0.2745   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761   -0.4918   -1.7260 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7205   -1.9371   -1.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041    0.2618   -3.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    0.1966   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    0.8504   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.0884   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    2.2212   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    2.4414   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088    3.9230   -0.7574 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0890    4.7090   -1.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    4.7751    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    3.5638   -1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    1.5403    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    1.7406    1.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.4076    0.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    0.7001    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    1.3864   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236    0.6544   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -0.7216   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -1.3790   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.6685    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    0.3814    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -0.5157    1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    0.1363    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -3.6093    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -4.8948    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -4.8446    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.7107    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -2.0705    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397    0.9930   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648    1.6142   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    2.9325   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    2.6333   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    2.4622   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195    1.1873   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -1.2702   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -2.4597   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -1.1824    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -0.3240    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  1  0
 29 31  2  0
 31  5  1  0
 31 13  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 19 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 30 46  1  0
M  END


  Mrv0541 02241215222D          

 31 33  0  0  0  0            999 V2000
    0.7494    0.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494   -2.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -4.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749   -3.3367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494   -3.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993   -3.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    0.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.4118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -0.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    2.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    3.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    3.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495   -2.0619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 31  2  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036794

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC(=CC2=C1C(O)=C(\N=N\C1=CC=CC=C1)C(=C2)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)/b21-20+

> <INCHI_KEY>
RSNSKUBBVCGSND-QZQOTICOSA-N

> <FORMULA>
C18H15N3O8S2

> <MOLECULAR_WEIGHT>
465.457

> <EXACT_MASS>
465.030055851

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.085580757780754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-acetamido-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-1.388008522983525

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.181570690560574

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.886874861657101

> <JCHEM_PKA_STRONGEST_BASIC>
-0.42997683190337466

> <JCHEM_POLAR_SURFACE_AREA>
182.79

> <JCHEM_REFRACTIVITY>
114.91610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-acetamido-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036794
     RDKit          3D
Azorhodine 2G
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.6261   -4.2052    2.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -3.2807    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -3.7834    0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -1.9418    1.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -1.0233    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -1.2113   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -0.2745   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761   -0.4918   -1.7260 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7205   -1.9371   -1.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041    0.2618   -3.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    0.1966   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    0.8504   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.0884   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    2.2212   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    2.4414   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088    3.9230   -0.7574 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0890    4.7090   -1.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    4.7751    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    3.5638   -1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    1.5403    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    1.7406    1.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.4076    0.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    0.7001    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    1.3864   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236    0.6544   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -0.7216   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -1.3790   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.6685    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    0.3814    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -0.5157    1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    0.1363    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -3.6093    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -4.8948    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -4.8446    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.7107    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -2.0705    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397    0.9930   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648    1.6142   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    2.9325   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    2.6333   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    2.4622   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195    1.1873   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -1.2702   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -2.4597   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -1.1824    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -0.3240    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  1  0
 29 31  2  0
 31  5  1  0
 31 13  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 19 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 30 46  1  0
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  O   UNK     0       1.399   0.769   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.140   0.070   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.259   0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.659   0.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.659  -1.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.259  -2.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.140  -1.610   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.399  -2.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.399  -3.849   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.140  -4.689   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.259  -3.710   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.140  -7.769   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       0.140  -6.229   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0      -1.399  -6.369   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.679  -6.369   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.459   1.610   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -4.059   0.769   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      -4.899  -0.489   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -3.639   2.309   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.140   3.289   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      -1.259   2.309   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.800  -1.610   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.199  -2.309   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.459  -1.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.140   4.829   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.259   5.389   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.259   7.068   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.140   7.769   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.399   7.209   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.399   5.669   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.199  -3.849   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11    6   10                                                       
CONECT   12   13                                                            
CONECT   13   10   12   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   17                                                            
CONECT   17    4   16   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   21   25                                                       
CONECT   21    3   20                                                       
CONECT   22    8   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23                                                            
CONECT   25   20   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   25   29                                                       
CONECT   31   23                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0036794
HETATM    1  C1  UNL     1      -1.626  -4.205   2.717  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.156  -3.281   1.635  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.013  -3.783   0.893  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.648  -1.942   1.550  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.102  -1.023   0.577  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.339  -1.211  -0.051  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.833  -0.275  -0.932  1.00  0.00           C  
HETATM    8  S1  UNL     1      -5.376  -0.492  -1.726  1.00  0.00           S  
HETATM    9  O2  UNL     1      -5.720  -1.937  -1.910  1.00  0.00           O  
HETATM   10  O3  UNL     1      -5.404   0.262  -3.040  1.00  0.00           O  
HETATM   11  O4  UNL     1      -6.575   0.197  -0.757  1.00  0.00           O  
HETATM   12  C6  UNL     1      -3.101   0.850  -1.191  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.880   1.088  -0.604  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.165   2.221  -0.900  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.073   2.441  -0.316  1.00  0.00           C  
HETATM   16  S2  UNL     1       0.909   3.923  -0.757  1.00  0.00           S  
HETATM   17  O5  UNL     1       0.089   4.709  -1.737  1.00  0.00           O  
HETATM   18  O6  UNL     1       1.162   4.775   0.456  1.00  0.00           O  
HETATM   19  O7  UNL     1       2.361   3.564  -1.481  1.00  0.00           O  
HETATM   20  C10 UNL     1       0.609   1.540   0.562  1.00  0.00           C  
HETATM   21  N2  UNL     1       1.841   1.741   1.153  1.00  0.00           N  
HETATM   22  N3  UNL     1       2.940   1.408   0.999  1.00  0.00           N  
HETATM   23  C11 UNL     1       3.895   0.700   0.308  1.00  0.00           C  
HETATM   24  C12 UNL     1       4.788   1.386  -0.533  1.00  0.00           C  
HETATM   25  C13 UNL     1       5.724   0.654  -1.198  1.00  0.00           C  
HETATM   26  C14 UNL     1       5.805  -0.722  -1.061  1.00  0.00           C  
HETATM   27  C15 UNL     1       4.914  -1.379  -0.226  1.00  0.00           C  
HETATM   28  C16 UNL     1       3.966  -0.668   0.453  1.00  0.00           C  
HETATM   29  C17 UNL     1      -0.151   0.381   0.848  1.00  0.00           C  
HETATM   30  O8  UNL     1       0.420  -0.516   1.739  1.00  0.00           O  
HETATM   31  C18 UNL     1      -1.373   0.136   0.292  1.00  0.00           C  
HETATM   32  H1  UNL     1      -1.187  -3.609   3.540  1.00  0.00           H  
HETATM   33  H2  UNL     1      -2.430  -4.895   3.060  1.00  0.00           H  
HETATM   34  H3  UNL     1      -0.843  -4.845   2.262  1.00  0.00           H  
HETATM   35  H4  UNL     1      -0.949  -1.711   2.302  1.00  0.00           H  
HETATM   36  H5  UNL     1      -3.929  -2.071   0.151  1.00  0.00           H  
HETATM   37  H6  UNL     1      -6.240   0.993  -0.275  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.465   1.614  -1.884  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.600   2.932  -1.600  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.419   2.633  -1.786  1.00  0.00           H  
HETATM   41  H10 UNL     1       4.694   2.462  -0.610  1.00  0.00           H  
HETATM   42  H11 UNL     1       6.420   1.187  -1.853  1.00  0.00           H  
HETATM   43  H12 UNL     1       6.549  -1.270  -1.595  1.00  0.00           H  
HETATM   44  H13 UNL     1       4.935  -2.460  -0.082  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.276  -1.182   1.101  1.00  0.00           H  
HETATM   46  H15 UNL     1       1.317  -0.324   2.145  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3    4
CONECT    4    5   35
CONECT    5    6    6   31
CONECT    6    7   36
CONECT    7    8   12   12
CONECT    8    9    9   10   10
CONECT    8   11
CONECT   11   37
CONECT   12   13   38
CONECT   13   14   14   31
CONECT   14   15   39
CONECT   15   16   20   20
CONECT   16   17   17   18   18
CONECT   16   19
CONECT   19   40
CONECT   20   21   29
CONECT   21   22   22
CONECT   22   23
CONECT   23   24   24   28
CONECT   24   25   41
CONECT   25   26   26   42
CONECT   26   27   43
CONECT   27   28   28   44
CONECT   28   45
CONECT   29   30   31   31
CONECT   30   46
END

HMDB0036794
     RDKit          3D
Azorhodine 2G
 46 48  0  0  0  0  0  0  0  0999 V2000
   -1.6261   -4.2052    2.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1563   -3.2807    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131   -3.7834    0.8930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -1.9418    1.5505 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -1.0233    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -1.2113   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334   -0.2745   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3761   -0.4918   -1.7260 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.7205   -1.9371   -1.9101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4041    0.2618   -3.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5753    0.1966   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1008    0.8504   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.0884   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1647    2.2212   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735    2.4414   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088    3.9230   -0.7574 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.0890    4.7090   -1.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1616    4.7751    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    3.5638   -1.4806 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    1.5403    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406    1.7406    1.1532 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    1.4076    0.9993 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    0.7001    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878    1.3864   -0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7236    0.6544   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   -0.7216   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -1.3790   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660   -0.6685    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511    0.3814    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -0.5157    1.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    0.1363    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -3.6093    3.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4298   -4.8948    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -4.8446    2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -1.7107    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -2.0705    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397    0.9930   -0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648    1.6142   -1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    2.9325   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    2.6333   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6943    2.4622   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195    1.1873   -1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -1.2702   -1.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -2.4597   -0.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -1.1824    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -0.3240    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 15 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 20 29  1  0
 29 30  1  0
 29 31  2  0
 31  5  1  0
 31 13  1  0
 28 23  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  6 36  1  0
 11 37  1  0
 12 38  1  0
 14 39  1  0
 19 40  1  0
 24 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 30 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(acetylamino)-4-Hydroxy-3-(phenylazo)-2,7-naphthalenedisulfonic acid, 9ci	HMDB
Brilliant acid red g	HMDB
e128	HMDB
Fast crimson GR	HMDB
Naphthazine rose 2g	HMDB
Red 2g	HMDB
Solar fast red 3g	HMDB
Vopsider red astr g	HMDB
N-{8-hydroxy-7-[(e)-2-phenyldiazen-1-yl]-3,6-disulfonaphthalen-1-yl}ethanimidate	Generator
N-{8-hydroxy-7-[(e)-2-phenyldiazen-1-yl]-3,6-disulphonaphthalen-1-yl}ethanimidate	Generator
N-{8-hydroxy-7-[(e)-2-phenyldiazen-1-yl]-3,6-disulphonaphthalen-1-yl}ethanimidic acid	Generator

Chemical Formula

C₁₈H₁₅N₃O₈S₂

Average Molecular Weight

465.457

Monoisotopic Molecular Weight

465.030055851

IUPAC Name

5-acetamido-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

Traditional Name

5-acetamido-4-hydroxy-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC(=CC2=C1C(O)=C(\N=N\C1=CC=CC=C1)C(=C2)S(O)(=O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C18H15N3O8S2/c1-10(22)19-14-9-13(30(24,25)26)7-11-8-15(31(27,28)29)17(18(23)16(11)14)21-20-12-5-3-2-4-6-12/h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29)/b21-20+

InChI Key

RSNSKUBBVCGSND-QZQOTICOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

2-naphthalene sulfonates

Alternative Parents

Substituents

2-naphthalene sulfonic acid or derivatives
2-naphthalene sulfonate
1-naphthol
Arylsulfonic acid or derivatives
N-acetylarylamine
1-sulfo,2-unsubstituted aromatic compound
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Acetamide
Azo compound
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036794)
Cytoplasm (HMDB: HMDB0036794)

Source

Exogenous

Exogenous (HMDB: HMDB0036794)

Food

Food (HMDB: HMDB0036794)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0036794)

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	0.041 g/L	ALOGPS
logP	-0.46	ALOGPS
logP	-1.4	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	-0.43	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	182.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.92 m³·mol⁻¹	ChemAxon
Polarizability	44.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	192.535	30932474
DeepCCS	[M-H]-	190.139	30932474
DeepCCS	[M-2H]-	223.022	30932474
DeepCCS	[M+Na]+	198.447	30932474
AllCCS	[M+H]+	200.5	32859911
AllCCS	[M+H-H2O]+	198.3	32859911
AllCCS	[M+NH4]+	202.5	32859911
AllCCS	[M+Na]+	203.1	32859911
AllCCS	[M-H]-	191.9	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	191.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azorhodine 2G	CC(=O)NC1=CC(=CC2=C1C(O)=C(\N=N\C1=CC=CC=C1)C(=C2)S(O)(=O)=O)S(O)(=O)=O	6161.7	Standard polar	33892256
Azorhodine 2G	CC(=O)NC1=CC(=CC2=C1C(O)=C(\N=N\C1=CC=CC=C1)C(=C2)S(O)(=O)=O)S(O)(=O)=O	3028.0	Standard non polar	33892256
Azorhodine 2G	CC(=O)NC1=CC(=CC2=C1C(O)=C(\N=N\C1=CC=CC=C1)C(=C2)S(O)(=O)=O)S(O)(=O)=O	4413.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Azorhodine 2G,1TMS,isomer #1	CC(=O)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	4085.0	Semi standard non polar	33892256
Azorhodine 2G,1TMS,isomer #2	CC(=O)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4087.7	Semi standard non polar	33892256
Azorhodine 2G,1TMS,isomer #3	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4042.3	Semi standard non polar	33892256
Azorhodine 2G,1TMS,isomer #4	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	3793.3	Semi standard non polar	33892256
Azorhodine 2G,2TMS,isomer #1	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	3996.5	Semi standard non polar	33892256
Azorhodine 2G,2TMS,isomer #1	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	4121.8	Standard non polar	33892256
Azorhodine 2G,2TMS,isomer #2	CC(=O)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	4020.3	Semi standard non polar	33892256
Azorhodine 2G,2TMS,isomer #2	CC(=O)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	4135.2	Standard non polar	33892256
Azorhodine 2G,2TMS,isomer #3	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12)[Si](C)(C)C	3761.1	Semi standard non polar	33892256
Azorhodine 2G,2TMS,isomer #3	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12)[Si](C)(C)C	4089.0	Standard non polar	33892256
Azorhodine 2G,2TMS,isomer #4	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12	3957.5	Semi standard non polar	33892256
Azorhodine 2G,2TMS,isomer #4	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4095.4	Standard non polar	33892256
Azorhodine 2G,2TMS,isomer #5	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	3710.5	Semi standard non polar	33892256
Azorhodine 2G,2TMS,isomer #5	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	4189.5	Standard non polar	33892256
Azorhodine 2G,2TMS,isomer #6	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	3671.1	Semi standard non polar	33892256
Azorhodine 2G,2TMS,isomer #6	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	4178.0	Standard non polar	33892256
Azorhodine 2G,3TMS,isomer #1	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	3936.7	Semi standard non polar	33892256
Azorhodine 2G,3TMS,isomer #1	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12	4204.0	Standard non polar	33892256
Azorhodine 2G,3TMS,isomer #2	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12)[Si](C)(C)C	3694.2	Semi standard non polar	33892256
Azorhodine 2G,3TMS,isomer #2	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12)[Si](C)(C)C	4243.4	Standard non polar	33892256
Azorhodine 2G,3TMS,isomer #3	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12)[Si](C)(C)C	3719.1	Semi standard non polar	33892256
Azorhodine 2G,3TMS,isomer #3	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12)[Si](C)(C)C	4258.3	Standard non polar	33892256
Azorhodine 2G,3TMS,isomer #4	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	3652.4	Semi standard non polar	33892256
Azorhodine 2G,3TMS,isomer #4	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C	4278.9	Standard non polar	33892256
Azorhodine 2G,4TMS,isomer #1	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12)[Si](C)(C)C	3696.5	Semi standard non polar	33892256
Azorhodine 2G,4TMS,isomer #1	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C)=C12)[Si](C)(C)C	4365.8	Standard non polar	33892256
Azorhodine 2G,1TBDMS,isomer #1	CC(=O)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4336.3	Semi standard non polar	33892256
Azorhodine 2G,1TBDMS,isomer #2	CC(=O)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4307.6	Semi standard non polar	33892256
Azorhodine 2G,1TBDMS,isomer #3	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4275.1	Semi standard non polar	33892256
Azorhodine 2G,1TBDMS,isomer #4	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	4013.5	Semi standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #1	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4419.5	Semi standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #1	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4647.4	Standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #2	CC(=O)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4440.8	Semi standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #2	CC(=O)NC1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4659.6	Standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #3	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12)[Si](C)(C)C(C)(C)C	4178.0	Semi standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #3	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12)[Si](C)(C)C(C)(C)C	4558.2	Standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #4	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4381.5	Semi standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #4	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12	4681.5	Standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #5	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	4128.9	Semi standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #5	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	4704.3	Standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #6	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	4073.4	Semi standard non polar	33892256
Azorhodine 2G,2TBDMS,isomer #6	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	4692.3	Standard non polar	33892256
Azorhodine 2G,3TBDMS,isomer #1	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	4523.7	Semi standard non polar	33892256
Azorhodine 2G,3TBDMS,isomer #1	CC(=O)NC1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12	5057.0	Standard non polar	33892256
Azorhodine 2G,3TBDMS,isomer #2	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12)[Si](C)(C)C(C)(C)C	4243.0	Semi standard non polar	33892256
Azorhodine 2G,3TBDMS,isomer #2	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12)[Si](C)(C)C(C)(C)C	5022.6	Standard non polar	33892256
Azorhodine 2G,3TBDMS,isomer #3	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12)[Si](C)(C)C(C)(C)C	4292.0	Semi standard non polar	33892256
Azorhodine 2G,3TBDMS,isomer #3	CC(=O)N(C1=CC(S(=O)(=O)O)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O[Si](C)(C)C(C)(C)C)=C12)[Si](C)(C)C(C)(C)C	5036.0	Standard non polar	33892256
Azorhodine 2G,3TBDMS,isomer #4	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	4211.0	Semi standard non polar	33892256
Azorhodine 2G,3TBDMS,isomer #4	CC(=O)N(C1=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC2=CC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)=C(/N=N/C3=CC=CC=C3)C(O)=C12)[Si](C)(C)C(C)(C)C	5115.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Azorhodine 2G GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3009300000-0ed85995936be97ba87c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azorhodine 2G GC-MS (1 TMS) - 70eV, Positive	splash10-06xx-3000910000-564e0842a9b0cc2525ba	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azorhodine 2G GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Azorhodine 2G 10V, Positive-QTOF	splash10-01ba-1002900000-abb975963a264fb7d003	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azorhodine 2G 20V, Positive-QTOF	splash10-00ec-1009700000-f3b4fa22c7aacce24b6d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azorhodine 2G 40V, Positive-QTOF	splash10-0f6x-4029000000-8ee7a32f640121b452d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azorhodine 2G 10V, Negative-QTOF	splash10-03di-3004900000-81f4c089e66452600f9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azorhodine 2G 20V, Negative-QTOF	splash10-007o-6019600000-8ee970efdc6b584da8d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azorhodine 2G 40V, Negative-QTOF	splash10-000x-9012000000-acd6d77f15fe01d396f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azorhodine 2G 10V, Positive-QTOF	splash10-014i-0000900000-380cd3ebb3857b9aad89	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azorhodine 2G 20V, Positive-QTOF	splash10-014i-0001900000-4b2a75d352382fe87c7e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azorhodine 2G 40V, Positive-QTOF	splash10-014l-7739100000-4e5c4801f62424b529f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azorhodine 2G 10V, Negative-QTOF	splash10-03di-0000900000-77570c9e9bdcff21ef1c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azorhodine 2G 20V, Negative-QTOF	splash10-03di-1001900000-ebfe8b02e3814ee037a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azorhodine 2G 40V, Negative-QTOF	splash10-0006-9002000000-dd4a344d91f1da38bbda	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹H 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

FDB015740

KNApSAcK ID

Not Available

Chemspider ID

14731274

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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.. .

Showing metabocard for Azorhodine 2G (HMDB0036794)

MOL for HMDB0036794 (Azorhodine 2G)

3D MOL for HMDB0036794 (Azorhodine 2G)

3D SDF for HMDB0036794 (Azorhodine 2G)

3D-SDF for HMDB0036794 (Azorhodine 2G)

PDB for HMDB0036794 (Azorhodine 2G)

3D PDB for HMDB0036794 (Azorhodine 2G)

SMILES for HMDB0036794 (Azorhodine 2G)

INCHI for HMDB0036794 (Azorhodine 2G)

Structure for HMDB0036794 (Azorhodine 2G)

3D Structure for HMDB0036794 (Azorhodine 2G)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra