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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:37:59 UTC

Update Date

2021-10-01 18:55:02 UTC

HMDB ID

HMDB0246617

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,7-Diphenyl-1,10-phenanthroline

Description

4,7-diphenyl-1,10-phenanthroline, also known as 1,10-bathophenanthroline, 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 very few articles have been published on 4,7-diphenyl-1,10-phenanthroline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,7-diphenyl-1,10-phenanthroline 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-phenanthroline 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          

 26 30  0  0  0  0            999 V2000
    1.2079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 C   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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 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
  7 20  1  0  0  0  0
 12 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
M  END

HMDB0246617
     RDKit          3D
4,7-Diphenyl-1,10-phenanthroline
 42 46  0  0  0  0  0  0  0  0999 V2000
    5.1545    2.4887   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    2.0511   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.9180   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559    0.2216    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.9401    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -2.1477    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -3.2838    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -3.2274    0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -2.0902    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -0.9274    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    0.2445    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    0.2272   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -0.9337    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -0.8985    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    0.3033   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    1.4272    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    2.5674    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    2.5992   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    1.4616   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    0.3408   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -2.1174    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -3.2580    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -3.2438    0.7029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -2.1028    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    0.6759    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309    1.7889    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    3.3770   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    2.5824   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    0.6072   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   -2.1264    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -4.1845    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    1.1703   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    1.1478   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    1.4689    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    3.4358    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    3.4953   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792    1.4841   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736   -0.5316   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -2.1365    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -4.1816    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.1091    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    2.1383    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 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
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  2  0
 26  1  1  0
 10  5  1  0
 24 13  1  0
 24  9  1  0
 20 15  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
M  END


  Mrv1652309112101382D          

 26 30  0  0  0  0            999 V2000
    1.2079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    0.6039    0.0000 C   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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 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
  7 20  1  0  0  0  0
 12 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
M  END
> <DATABASE_ID>
HMDB0246617

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC=C(C=C1)C1=C2C=CC3=C(C=CN=C3C2=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H

> <INCHI_KEY>
DHDHJYNTEFLIHY-UHFFFAOYSA-N

> <FORMULA>
C24H16N2

> <MOLECULAR_WEIGHT>
332.406

> <EXACT_MASS>
332.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.702032881938216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-diphenyl-1,10-phenanthroline

> <ALOGPS_LOGP>
5.57

> <JCHEM_LOGP>
5.583005850666667

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.847896305658979

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
104.17300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-diphenyl-1,10-phenanthroline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246617
     RDKit          3D
4,7-Diphenyl-1,10-phenanthroline
 42 46  0  0  0  0  0  0  0  0999 V2000
    5.1545    2.4887   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    2.0511   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.9180   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559    0.2216    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.9401    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -2.1477    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -3.2838    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -3.2274    0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -2.0902    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -0.9274    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    0.2445    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    0.2272   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -0.9337    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -0.8985    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    0.3033   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    1.4272    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    2.5674    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    2.5992   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    1.4616   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    0.3408   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -2.1174    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -3.2580    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -3.2438    0.7029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -2.1028    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    0.6759    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309    1.7889    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    3.3770   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    2.5824   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    0.6072   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   -2.1264    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -4.1845    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    1.1703   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    1.1478   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    1.4689    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    3.4358    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    3.4953   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792    1.4841   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736   -0.5316   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -2.1365    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -4.1816    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.1091    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    2.1383    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 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
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  2  0
 26  1  1  0
 10  5  1  0
 24 13  1  0
 24  9  1  0
 20 15  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  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       2.255   3.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.795   3.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.565   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.795   1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.255   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.485   2.461   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.185  -2.874   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.105  -2.874   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.565  -2.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.495   1.127   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.725   2.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.495   3.795   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.035   3.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.805   2.461   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.035   1.127   0.000  0.00  0.00           C+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   20                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    8   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    7                                                       
CONECT   21   12   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

COMPND    HMDB0246617
HETATM    1  C1  UNL     1       5.154   2.489  -0.160  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.274   2.051  -1.127  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.482   0.918  -0.894  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.556   0.222   0.281  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.725  -0.940   0.518  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.349  -2.148   0.851  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.606  -3.284   1.052  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.276  -3.227   0.927  1.00  0.00           N  
HETATM    9  C8  UNL     1       0.637  -2.090   0.610  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.342  -0.927   0.400  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.693   0.245   0.085  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.699   0.227  -0.018  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.400  -0.934   0.192  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.787  -0.899   0.068  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.542   0.303  -0.219  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.444   1.427   0.556  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.187   2.567   0.229  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.026   2.599  -0.859  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.121   1.462  -1.637  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.382   0.341  -1.306  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.446  -2.117   0.282  1.00  0.00           C  
HETATM   22  C21 UNL     1      -2.756  -3.258   0.592  1.00  0.00           C  
HETATM   23  N2  UNL     1      -1.418  -3.244   0.703  1.00  0.00           N  
HETATM   24  C22 UNL     1      -0.736  -2.103   0.508  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.443   0.676   1.235  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.231   1.789   1.024  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.762   3.377  -0.365  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.190   2.582  -2.073  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.814   0.607  -1.688  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.424  -2.126   0.936  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.156  -4.184   1.307  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.211   1.170  -0.073  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.225   1.148  -0.282  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.811   1.469   1.429  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.092   3.436   0.854  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.609   3.495  -1.114  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.779   1.484  -2.493  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.474  -0.532  -1.927  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.507  -2.137   0.196  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.298  -4.182   0.750  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.491   0.109   2.168  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.921   2.138   1.773  1.00  0.00           H  
CONECT    1    2    2   26   27
CONECT    2    3   28
CONECT    3    4    4   29
CONECT    4    5   25
CONECT    5    6    6   10
CONECT    6    7   30
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   10   10   24
CONECT   10   11
CONECT   11   12   12   32
CONECT   12   13   33
CONECT   13   14   14   24
CONECT   14   15   21
CONECT   15   16   16   20
CONECT   16   17   34
CONECT   17   18   18   35
CONECT   18   19   36
CONECT   19   20   20   37
CONECT   20   38
CONECT   21   22   22   39
CONECT   22   23   40
CONECT   23   24   24
CONECT   25   26   26   41
CONECT   26   42
END

HMDB0246617
     RDKit          3D
4,7-Diphenyl-1,10-phenanthroline
 42 46  0  0  0  0  0  0  0  0999 V2000
    5.1545    2.4887   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2740    2.0511   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.9180   -0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559    0.2216    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.9401    0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492   -2.1477    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -3.2838    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -3.2274    0.9274 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -2.0902    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -0.9274    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931    0.2445    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    0.2272   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3997   -0.9337    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -0.8985    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    0.3033   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    1.4272    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    2.5674    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0259    2.5992   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    1.4616   -1.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3822    0.3408   -1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459   -2.1174    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563   -3.2580    0.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4180   -3.2438    0.7029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -2.1028    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    0.6759    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309    1.7889    1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625    3.3770   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1902    2.5824   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8137    0.6072   -1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237   -2.1264    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -4.1845    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    1.1703   -0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    1.1478   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108    1.4689    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918    3.4358    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    3.4953   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792    1.4841   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736   -0.5316   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073   -2.1365    0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983   -4.1816    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913    0.1091    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213    2.1383    1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 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
 14 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  4 25  1  0
 25 26  2  0
 26  1  1  0
 10  5  1  0
 24 13  1  0
 24  9  1  0
 20 15  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,10-Bathophenanthroline	ChEBI
Bathophenanthrolin	ChEBI
Bathophenanthroline	ChEBI
Ru(II) bathophenanthroline	MeSH
Bathophenanthroline sulfate (1:1)	MeSH
Bathophenanthroline sulfite	MeSH
Bathophenanthroline, monohydrochloride	MeSH

Chemical Formula

C₂₄H₁₆N₂

Average Molecular Weight

332.406

Monoisotopic Molecular Weight

332.131348523

IUPAC Name

4,7-diphenyl-1,10-phenanthroline

Traditional Name

4,7-diphenyl-1,10-phenanthroline

CAS Registry Number

Not Available

SMILES

C1=CC=C(C=C1)C1=C2C=CC3=C(C=CN=C3C2=NC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H16N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-16H

InChI Key

DHDHJYNTEFLIHY-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
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzenes (CHEBI:77995 )
phenanthrolines (CHEBI:77995 )
a small molecule (CPD-9197 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	5.57	ALOGPS
logP	5.58	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	4.85	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.17 m³·mol⁻¹	ChemAxon
Polarizability	37.7 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.932	30932474
DeepCCS	[M-H]-	182.575	30932474
DeepCCS	[M-2H]-	216.692	30932474
DeepCCS	[M+Na]+	191.919	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	182.4	32859911
AllCCS	[M+NH4]+	189.0	32859911
AllCCS	[M+Na]+	189.9	32859911
AllCCS	[M-H]-	183.6	32859911
AllCCS	[M+Na-2H]-	182.4	32859911
AllCCS	[M+HCOO]-	181.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,7-Diphenyl-1,10-phenanthroline	C1=CC=C(C=C1)C1=C2C=CC3=C(C=CN=C3C2=NC=C1)C1=CC=CC=C1	4725.0	Standard polar	33892256
4,7-Diphenyl-1,10-phenanthroline	C1=CC=C(C=C1)C1=C2C=CC3=C(C=CN=C3C2=NC=C1)C1=CC=CC=C1	3336.0	Standard non polar	33892256
4,7-Diphenyl-1,10-phenanthroline	C1=CC=C(C=C1)C1=C2C=CC3=C(C=CN=C3C2=NC=C1)C1=CC=CC=C1	3670.8	Semi standard non 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-phenanthroline GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0219000000-ecf40181981673b8b7fa	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,7-Diphenyl-1,10-phenanthroline 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-phenanthroline 10V, Positive-QTOF	splash10-001i-0009000000-70d11c18a0f12f9223e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Diphenyl-1,10-phenanthroline 20V, Positive-QTOF	splash10-001i-0009000000-70d11c18a0f12f9223e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Diphenyl-1,10-phenanthroline 40V, Positive-QTOF	splash10-003r-0198000000-8cda42cf868908bf617b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Diphenyl-1,10-phenanthroline 10V, Negative-QTOF	splash10-001i-0009000000-b6b36425baa4e7bf6f66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Diphenyl-1,10-phenanthroline 20V, Negative-QTOF	splash10-001i-0009000000-b6b36425baa4e7bf6f66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,7-Diphenyl-1,10-phenanthroline 40V, Negative-QTOF	splash10-001i-0089000000-3986893c32fbe8b434fb	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

65648

KEGG Compound ID

Not Available

BioCyc ID

CPD-9197

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

77995

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 ]

Enzymes

Enzyme Details

1. Solute carrier family 25 member 33

General function:: Not Available
Specific function:: Mitochondrial transporter that imports/exports pyrimidine nucleotides into and from mitochondria (PubMed:25320081). Transports preferentially uracil, thymine, and cytosine (deoxy)nucleoside di- and triphosphates by an antiport mechanism (PubMed:25320081). Also transports guanine but not adenine (deoxy)nucleotides (PubMed:25320081). Is inhibited strongly by pyridoxal 5'-phosphate, 4,7-diphenyl-1,10-phenanthroline, tannic acid, and mercurials (mercury dichloride, mersalyl acid, p-hydroxymercuribenzoate) (PubMed:25320081). Participates in mitochondrial genome maintenance, regulation of mitochondrial membrane potential and mitochondrial respiration (PubMed:20453889). Upon INS or IGF1 stimulation regulates cell growth and proliferation by controlling mitochondrial DNA replication and transcription, the ratio of mitochondria-to nuclear-encoded components of the electron transport chain resulting in control of mitochondrial ROS production (PubMed:20453889, PubMed:17596519). Participates in dendritic cell endocytosis and may associate with mitochondrial oxidative phosphorylation (PubMed:14715278).
Gene Name:: SLC25A33
Uniprot ID:: Q9BSK2
Molecular weight:: 35374.79

Enzyme Details

2. Solute carrier family 25 member 36

General function:: Not Available
Specific function:: Mitochondrial transporter that imports/exports pyrimidine nucleotides into and from mitochondria. Transports preferentially cytosine and uracil (deoxy)nucleoside mono-, di-, and triphosphates by uniport and antiport mechanism. Also transports guanine but not adenine (deoxy)nucleotides. Is inhibited strongly by pyridoxal 5'-phosphate, 4,7-diphenyl-1,10-phenanthroline, tannic acid, and mercurials (mercury dichloride, Mersalyl acid, p-hydroxymercuribenzoate). Participates in mitochondrial genome maintenance, regulation of mitochondrial membrane potential and mitochondrial respiration.
Gene Name:: SLC25A36
Uniprot ID:: Q96CQ1
Molecular weight:: 34282.29

Showing metabocard for 4,7-Diphenyl-1,10-phenanthroline (HMDB0246617)

MOL for HMDB0246617 (4,7-Diphenyl-1,10-phenanthroline)

3D MOL for HMDB0246617 (4,7-Diphenyl-1,10-phenanthroline)

3D SDF for HMDB0246617 (4,7-Diphenyl-1,10-phenanthroline)

3D-SDF for HMDB0246617 (4,7-Diphenyl-1,10-phenanthroline)

PDB for HMDB0246617 (4,7-Diphenyl-1,10-phenanthroline)

3D PDB for HMDB0246617 (4,7-Diphenyl-1,10-phenanthroline)

SMILES for HMDB0246617 (4,7-Diphenyl-1,10-phenanthroline)

INCHI for HMDB0246617 (4,7-Diphenyl-1,10-phenanthroline)

Structure for HMDB0246617 (4,7-Diphenyl-1,10-phenanthroline)

3D Structure for HMDB0246617 (4,7-Diphenyl-1,10-phenanthroline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes