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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:38:03 UTC

Update Date

2021-09-26 22:55:48 UTC

HMDB ID

HMDB0246618

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,7-Diphenyl-1,10-phenanthrolinesulphonic acid

Description

4,7-Diphenyl-1,10-phenanthrolinesulphonic acid, also known as bathophenanthroline sulfonate, belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review a significant number of articles have been published on 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,7-diphenyl-1,10-phenanthrolinesulphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112101382D          

 30 34  0  0  0  0            999 V2000
   -3.0789   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0246618
     RDKit          3D
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid
 46 50  0  0  0  0  0  0  0  0999 V2000
    3.6985    3.7084   -2.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    3.2505   -1.4185 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0234    4.4822   -0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    2.7302   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    2.0153   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    0.7552   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -0.2118   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -1.5263    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -2.0308    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -3.2965    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -4.0730    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -3.5878   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -2.3384   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.1472   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   -0.7305    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.3674    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.8947   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.2794   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    0.3848    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -0.2257    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -1.0642    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737   -1.3073    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0430   -0.6909   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.1497   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    2.5573   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    3.4377   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    3.0347   -0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.7756   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.4039   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    2.2841   -0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    2.2615   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    0.4968   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -1.4685    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -3.6494    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073   -5.0606    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -4.1996   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -1.9489   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.7240    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -1.1018    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.0370    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681   -1.5424    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -1.9575    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8348   -0.8583   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    0.6487   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    2.8632   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    4.4373   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  5  1  0
 13  8  1  0
 29 14  1  0
 28 17  1  0
 24 19  1  0
  4 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

  Mrv1652309112101382D          

 30 34  0  0  0  0            999 V2000
   -3.0789   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711   -3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8711    0.6039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246618

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)C1=NC2=C(C=CC3=C(C=CN=C23)C2=CC=CC=C2)C(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H16N2O3S/c27-30(28,29)22-15-21(17-9-5-2-6-10-17)20-12-11-19-18(16-7-3-1-4-8-16)13-14-25-23(19)24(20)26-22/h1-15H,(H,27,28,29)

> <INCHI_KEY>
MTTXOJBNIMHBIN-UHFFFAOYSA-N

> <FORMULA>
C24H16N2O3S

> <MOLECULAR_WEIGHT>
412.46

> <EXACT_MASS>
412.088163557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
43.63582370917658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.5558582069331237

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.889516975538931

> <JCHEM_PKA_STRONGEST_BASIC>
5.042035069442494

> <JCHEM_POLAR_SURFACE_AREA>
80.15

> <JCHEM_REFRACTIVITY>
115.10900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246618
     RDKit          3D
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid
 46 50  0  0  0  0  0  0  0  0999 V2000
    3.6985    3.7084   -2.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    3.2505   -1.4185 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0234    4.4822   -0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    2.7302   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    2.0153   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    0.7552   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -0.2118   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -1.5263    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -2.0308    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -3.2965    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -4.0730    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -3.5878   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -2.3384   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.1472   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   -0.7305    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.3674    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.8947   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.2794   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    0.3848    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -0.2257    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -1.0642    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737   -1.3073    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0430   -0.6909   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.1497   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    2.5573   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    3.4377   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    3.0347   -0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.7756   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.4039   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    2.2841   -0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    2.2615   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    0.4968   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -1.4685    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -3.6494    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073   -5.0606    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -4.1996   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -1.9489   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.7240    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -1.1018    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.0370    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681   -1.5424    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -1.9575    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8348   -0.8583   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    0.6487   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    2.8632   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    4.4373   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  5  1  0
 13  8  1  0
 29 14  1  0
 28 17  1  0
 24 19  1  0
  4 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.747  -6.875   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.517  -5.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.747  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.207  -4.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.437  -5.541   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.207  -6.875   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.437  -2.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.897  -2.874   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.127  -4.207   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.413  -4.207   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.183  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.897  -0.206   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.183  -0.206   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.493  -4.207   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.033  -4.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.803  -5.541   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.033  -6.875   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.493  -6.875   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.723  -5.541   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0       3.493   1.127   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0       4.263   2.461   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.826   0.357   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.159   1.897   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   16                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    7                                                       
CONECT   17   12   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   11   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   18   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

COMPND    HMDB0246618
HETATM    1  O1  UNL     1       3.699   3.708  -2.805  1.00  0.00           O  
HETATM    2  S1  UNL     1       4.112   3.251  -1.418  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.023   4.482  -0.532  1.00  0.00           O  
HETATM    4  O3  UNL     1       5.686   2.730  -1.384  1.00  0.00           O  
HETATM    5  C1  UNL     1       2.996   2.015  -0.904  1.00  0.00           C  
HETATM    6  C2  UNL     1       3.374   0.755  -0.514  1.00  0.00           C  
HETATM    7  C3  UNL     1       2.455  -0.212  -0.106  1.00  0.00           C  
HETATM    8  C4  UNL     1       2.906  -1.526   0.335  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.582  -2.031   1.572  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.013  -3.297   1.973  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.782  -4.073   1.124  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.112  -3.588  -0.104  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.680  -2.338  -0.487  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.130   0.147  -0.110  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.139  -0.730   0.260  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.208  -0.367   0.247  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.589   0.895  -0.140  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.911   1.279  -0.170  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.974   0.385   0.253  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.002  -0.226   1.480  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.056  -1.064   1.763  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.074  -1.307   0.864  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.043  -0.691  -0.369  1.00  0.00           C  
HETATM   24  C20 UNL     1      -5.000   0.150  -0.673  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.201   2.557  -0.583  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.185   3.438  -0.959  1.00  0.00           C  
HETATM   27  N1  UNL     1      -0.922   3.035  -0.917  1.00  0.00           N  
HETATM   28  C23 UNL     1      -0.595   1.776  -0.514  1.00  0.00           C  
HETATM   29  C24 UNL     1       0.745   1.404  -0.498  1.00  0.00           C  
HETATM   30  N2  UNL     1       1.689   2.284  -0.878  1.00  0.00           N  
HETATM   31  H1  UNL     1       5.912   2.262  -2.214  1.00  0.00           H  
HETATM   32  H2  UNL     1       4.414   0.497  -0.519  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.999  -1.468   2.269  1.00  0.00           H  
HETATM   34  H4  UNL     1       2.734  -3.649   2.951  1.00  0.00           H  
HETATM   35  H5  UNL     1       4.107  -5.061   1.461  1.00  0.00           H  
HETATM   36  H6  UNL     1       4.718  -4.200  -0.774  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.942  -1.949  -1.467  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.418  -1.724   0.553  1.00  0.00           H  
HETATM   39  H9  UNL     1      -1.954  -1.102   0.537  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.206  -0.037   2.212  1.00  0.00           H  
HETATM   41  H11 UNL     1      -5.068  -1.542   2.736  1.00  0.00           H  
HETATM   42  H12 UNL     1      -6.881  -1.958   1.099  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.835  -0.858  -1.113  1.00  0.00           H  
HETATM   44  H14 UNL     1      -4.959   0.649  -1.650  1.00  0.00           H  
HETATM   45  H15 UNL     1      -4.243   2.863  -0.609  1.00  0.00           H  
HETATM   46  H16 UNL     1      -2.464   4.437  -1.278  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   31
CONECT    5    6    6   30
CONECT    6    7   32
CONECT    7    8   14   14
CONECT    8    9    9   13
CONECT    9   10   33
CONECT   10   11   11   34
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   37
CONECT   14   15   29
CONECT   15   16   16   38
CONECT   16   17   39
CONECT   17   18   18   28
CONECT   18   19   25
CONECT   19   20   20   24
CONECT   20   21   40
CONECT   21   22   22   41
CONECT   22   23   42
CONECT   23   24   24   43
CONECT   24   44
CONECT   25   26   26   45
CONECT   26   27   46
CONECT   27   28   28
CONECT   28   29
CONECT   29   30   30
END

HMDB0246618
     RDKit          3D
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid
 46 50  0  0  0  0  0  0  0  0999 V2000
    3.6985    3.7084   -2.8049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1116    3.2505   -1.4185 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.0234    4.4822   -0.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    2.7302   -1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    2.0153   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    0.7552   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4551   -0.2118   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9059   -1.5263    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -2.0308    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -3.2965    1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -4.0730    1.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -3.5878   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -2.3384   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.1472   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   -0.7305    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.3674    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    0.8947   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    1.2794   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740    0.3848    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0016   -0.2257    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558   -1.0642    1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737   -1.3073    0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0430   -0.6909   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.1497   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    2.5573   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    3.4377   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    3.0347   -0.9166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.7756   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449    1.4039   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891    2.2841   -0.8777 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    2.2615   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138    0.4968   -0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9986   -1.4685    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -3.6494    2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073   -5.0606    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181   -4.1996   -0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -1.9489   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183   -1.7240    0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -1.1018    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -0.0370    2.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0681   -1.5424    2.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8805   -1.9575    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8348   -0.8583   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    0.6487   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2432    2.8632   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    4.4373   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  5  1  0
 13  8  1  0
 29 14  1  0
 28 17  1  0
 24 19  1  0
  4 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
 20 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,7-Diphenyl-1,10-phenanthrolinesulfonate	Generator
4,7-Diphenyl-1,10-phenanthrolinesulfonic acid	Generator
4,7-Diphenyl-1,10-phenanthrolinesulphonate	Generator
4,7-Diphenylphenanthroline sulfonate	HMDB
Bathophenanthroline sulfonate	HMDB

Chemical Formula

C₂₄H₁₆N₂O₃S

Average Molecular Weight

412.46

Monoisotopic Molecular Weight

412.088163557

IUPAC Name

4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid

Traditional Name

4,7-diphenyl-1,10-phenanthroline-2-sulfonic acid

CAS Registry Number

Not Available

SMILES

OS(=O)(=O)C1=NC2=C(C=CC3=C(C=CN=C23)C2=CC=CC=C2)C(=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H16N2O3S/c27-30(28,29)22-15-21(17-9-5-2-6-10-17)20-12-11-19-18(16-7-3-1-4-8-16)13-14-25-23(19)24(20)26-22/h1-15H,(H,27,28,29)

InChI Key

MTTXOJBNIMHBIN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
1,10-phenanthroline
4-phenylpyridine
Arylsulfonic acid or derivatives
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Azacycle
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organosulfur compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	2.53	ALOGPS
logP	2.56	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	5.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	115.11 m³·mol⁻¹	ChemAxon
Polarizability	43.64 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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-2H]-	222.285	30932474
DeepCCS	[M+Na]+	197.7	30932474
AllCCS	[M+H]+	200.9	32859911
AllCCS	[M+H-H2O]+	198.0	32859911
AllCCS	[M+NH4]+	203.6	32859911
AllCCS	[M+Na]+	204.3	32859911
AllCCS	[M-H]-	193.3	32859911
AllCCS	[M+Na-2H]-	192.7	32859911
AllCCS	[M+HCOO]-	192.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid	OS(=O)(=O)C1=NC2=C(C=CC3=C(C=CN=C23)C2=CC=CC=C2)C(=C1)C1=CC=CC=C1	5552.3	Standard polar	33892256
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid	OS(=O)(=O)C1=NC2=C(C=CC3=C(C=CN=C23)C2=CC=CC=C2)C(=C1)C1=CC=CC=C1	3356.3	Standard non polar	33892256
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid	OS(=O)(=O)C1=NC2=C(C=CC3=C(C=CN=C23)C2=CC=CC=C2)C(=C1)C1=CC=CC=C1	4286.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(C2=CC=CC=C2)=C2C=CC3=C(C4=CC=CC=C4)C=CN=C3C2=N1	3948.5	Semi standard non polar	33892256
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(C2=CC=CC=C2)=C2C=CC3=C(C4=CC=CC=C4)C=CN=C3C2=N1	3731.1	Standard non polar	33892256
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid,1TMS,isomer #1	C[Si](C)(C)OS(=O)(=O)C1=CC(C2=CC=CC=C2)=C2C=CC3=C(C4=CC=CC=C4)C=CN=C3C2=N1	5305.4	Standard polar	33892256
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(C2=CC=CC=C2)=C2C=CC3=C(C4=CC=CC=C4)C=CN=C3C2=N1	4121.6	Semi standard non polar	33892256
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(C2=CC=CC=C2)=C2C=CC3=C(C4=CC=CC=C4)C=CN=C3C2=N1	4010.1	Standard non polar	33892256
4,7-Diphenyl-1,10-phenanthrolinesulphonic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)C1=CC(C2=CC=CC=C2)=C2C=CC3=C(C4=CC=CC=C4)C=CN=C3C2=N1	5207.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0109100000-ebc4f2695ff2ae5b5e97	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid 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 - 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid 10V, Positive-QTOF	splash10-03di-0000900000-f33637b92b317e57cb8d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid 20V, Positive-QTOF	splash10-03di-0000900000-72f9ae355b72a5bde7f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid 40V, Positive-QTOF	splash10-0bu0-0009200000-2dc327ce3f0ad5e48692	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid 10V, Negative-QTOF	splash10-03di-0000900000-fa0d84d3c990012733d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid 20V, Negative-QTOF	splash10-03di-0000900000-fa0d84d3c990012733d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid 40V, Negative-QTOF	splash10-06v0-0019000000-2904cb593e59b4326d17	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2300850

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3036973

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4,7-Diphenyl-1,10-phenanthrolinesulphonic acid (HMDB0246618)

MOL for HMDB0246618 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

3D MOL for HMDB0246618 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

3D SDF for HMDB0246618 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

3D-SDF for HMDB0246618 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

PDB for HMDB0246618 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

3D PDB for HMDB0246618 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

SMILES for HMDB0246618 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

INCHI for HMDB0246618 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

Structure for HMDB0246618 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

3D Structure for HMDB0246618 (4,7-Diphenyl-1,10-phenanthrolinesulphonic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra