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Showing metabocard for 1,10-Phenanthroline (HMDB0244053)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:14:57 UTC
Update Date2021-09-26 22:51:31 UTC
HMDB IDHMDB0244053
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,10-Phenanthroline
Description1,10-Phenanthroline, also known as 4,5-diazaphenanthrene or orthophenanthroline, belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring. 1,10-Phenanthroline exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on 1,10-Phenanthroline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,10-phenanthroline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244053 (1,10-Phenanthroline)

PHN
  Mrv0541 02231216092D          

 14 16  0  0  0  0            999 V2000
   -0.7234   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  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
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
M  END
Download

3D MOL for HMDB0244053 (1,10-Phenanthroline)

HMDB0244053
     RDKit          3D
1,10-Phenanthroline
 22 24  0  0  0  0  0  0  0  0999 V2000
    3.2885    1.1356   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    2.1356   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    1.8316   -0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.5976    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -0.4256    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -0.1444    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.6750    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.9288    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.9184    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -1.1303    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -0.1052    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    1.1563   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    1.3351   -0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    0.3403    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    1.3495   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    3.1489   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.9478    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -2.4614    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -2.9299    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -2.1090    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821   -0.2286    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    1.9738   -0.3302 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
  5  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
  6  1  1  0
 14  9  1  0
 14  4  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0244053 (1,10-Phenanthroline)

PHN
  Mrv0541 02231216092D          

 14 16  0  0  0  0            999 V2000
   -0.7234   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9609   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -1.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  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
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
M  END
> <DATABASE_ID>
HMDB0244053

> <DATABASE_NAME>
hmdb

> <SMILES>
C1=CC2=CC=C3C=CC=NC3=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H

> <INCHI_KEY>
DGEZNRSVGBDHLK-UHFFFAOYSA-N

> <FORMULA>
C12H8N2

> <MOLECULAR_WEIGHT>
180.2053

> <EXACT_MASS>
180.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.257909178567964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,10-phenanthroline

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.2885551266666666

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.79590425697476

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
53.900600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phen

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244053 (1,10-Phenanthroline)

HMDB0244053
     RDKit          3D
1,10-Phenanthroline
 22 24  0  0  0  0  0  0  0  0999 V2000
    3.2885    1.1356   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788    2.1356   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    1.8316   -0.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.5976    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -0.4256    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -0.1444    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -1.6750    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -1.9288    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.9184    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6141   -1.1303    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058   -0.1052    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    1.1563   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6350    1.3351   -0.1687 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7598    0.3403    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    1.3495   -0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047    3.1489   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5494   -0.9478    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -2.4614    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -2.9299    0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -2.1090    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821   -0.2286    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    1.9738   -0.3302 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
  5  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
  6  1  1  0
 14  9  1  0
 14  4  1  0
  1 15  1  0
  2 16  1  0
  6 17  1  0
  7 18  1  0
  8 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0244053 (1,10-Phenanthroline)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PHN                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      -1.350  -1.905   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.890  -1.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.660  -0.571   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.890   0.763   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.350   0.763   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.580   2.096   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.960   2.096   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.730   0.763   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.270   0.763   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.040  -0.571   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.270  -1.905   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.730  -1.905   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.960  -0.571   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.580  -0.571   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14    1    5   13                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0244053 (1,10-Phenanthroline)

COMPND    HMDB0244053
HETATM    1  C1  UNL     1       3.289   1.136  -0.073  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.379   2.136  -0.302  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.073   1.832  -0.249  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.616   0.598   0.017  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.499  -0.426   0.251  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.848  -0.144   0.203  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.002  -1.675   0.520  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.357  -1.929   0.562  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.252  -0.918   0.330  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.614  -1.130   0.363  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.506  -0.105   0.128  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.969   1.156  -0.143  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.635   1.335  -0.169  1.00  0.00           N  
HETATM   14  C12 UNL     1      -0.760   0.340   0.059  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.356   1.350  -0.109  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.705   3.149  -0.522  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.549  -0.948   0.387  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.742  -2.461   0.701  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.702  -2.930   0.778  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.023  -2.109   0.573  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.582  -0.229   0.144  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.655   1.974  -0.330  1.00  0.00           H  
CONECT    1    2    2    6   15
CONECT    2    3   16
CONECT    3    4    4
CONECT    4    5   14
CONECT    5    6    6    7
CONECT    6   17
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   10   14
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   13   22
CONECT   13   14   14
END
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SMILES for HMDB0244053 (1,10-Phenanthroline)

C1=CC2=CC=C3C=CC=NC3=C2N=C1
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INCHI for HMDB0244053 (1,10-Phenanthroline)

InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,5-DiazaphenanthreneChEBI
O-PhenanthrolineChEBI
OrthophenanthrolineChEBI
PhenChEBI
(OP)2Cu(I)HMDB
1,10-Phenanthroline monohydrochorideHMDB
5,6-Dihydro-1,10-phenanthrolineHMDB
1,10-Phenanthroline, zinc saltHMDB
O-PHEHMDB
1,10-Phenanthroline hydrateHMDB
1,10-Phenanthroline monoperchlorateHMDB
Copper phenanthrolineHMDB
1,10-Phenanthroline hydrochorideHMDB
Chemical FormulaC12H8N2
Average Molecular Weight180.2053
Monoisotopic Molecular Weight180.068748266
IUPAC Name1,10-phenanthroline
Traditional Namephen
CAS Registry NumberNot Available
SMILES
C1=CC2=CC=C3C=CC=NC3=C2N=C1
InChI Identifier
InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
InChI KeyDGEZNRSVGBDHLK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPhenanthrolines
Sub ClassNot Available
Direct ParentPhenanthrolines
Alternative Parents
Substituents
  • 1,10-phenanthroline
  • Quinoline
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.31ALOGPS
logP2.29ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity53.9 m³·mol⁻¹ChemAxon
Polarizability19.26 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.86830932474
DeepCCS[M-H]-141.48930932474
DeepCCS[M-2H]-176.78430932474
DeepCCS[M+Na]+151.49930932474
AllCCS[M+H]+138.332859911
AllCCS[M+H-H2O]+133.632859911
AllCCS[M+NH4]+142.632859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-140.932859911
AllCCS[M+Na-2H]-140.732859911
AllCCS[M+HCOO]-140.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.3.86 minutes32390414
Predicted by Siyang on May 30, 202211.7254 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.41 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2304.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid376.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid138.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid240.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid278.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid473.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid574.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)85.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid853.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid57.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1364.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid216.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid289.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate612.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA379.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water130.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,10-PhenanthrolineC1=CC2=CC=C3C=CC=NC3=C2N=C12741.0Standard polar33892256
1,10-PhenanthrolineC1=CC2=CC=C3C=CC=NC3=C2N=C11772.3Standard non polar33892256
1,10-PhenanthrolineC1=CC2=CC=C3C=CC=NC3=C2N=C12018.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,10-Phenanthroline GC-EI-TOF (Non-derivatized)splash10-0fai-1900000000-8bf54d7a505254cd0f422017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,10-Phenanthroline GC-EI-TOF (Non-derivatized)splash10-003r-1900000000-bf66a4d49c83dd24535e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,10-Phenanthroline GC-EI-TOF (Non-derivatized)splash10-003r-4900000000-e878f31ffa5b4af39dfd2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,10-Phenanthroline GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0900000000-eb76a0de05170e5f9dae2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,10-Phenanthroline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-001i-1900000000-e3edab983e41e183110a2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-7bdef677e6a80f05aa752017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-555e8d3f751a47049c5a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-c48df88a05c1dbab0adc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline LC-ESI-QQ , positive-QTOFsplash10-001i-0900000000-07ee18512e76f5b25dd12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline LC-ESI-QQ , positive-QTOFsplash10-0fb9-0900000000-7a08b5b37861250df6bd2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline LC-ESI-QTOF , positive-QTOFsplash10-001i-0900000000-94a0600a96f48f8aa1452017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline LC-ESI-QTOF , positive-QTOFsplash10-0fc0-0900000000-0f2b71fb75d6e9f09b6c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-29a83efe3a4c61b6e7602017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-f6eedb340d4cf4ab269f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-b8ee2e5a776aecb532ca2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-00di-0900000000-88682d0eaadc3985ae6f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-5c3af3894358cf9d55fc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-29a83efe3a4c61b6e7602017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-e7952d19ca3578ac45012017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-e7952d19ca3578ac45012017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-62142b81fd0b92ba0c9d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-9cbaa490715b11601fdc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-001i-0900000000-7095641d365002c9b1432017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 1,10-Phenanthroline ESI-ITFT , positive-QTOFsplash10-0f89-0900000000-c2a7113134a8fdaed4962017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-Phenanthroline 10V, Positive-QTOFsplash10-001i-0900000000-5c90552c85b31b9dad6d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-Phenanthroline 20V, Positive-QTOFsplash10-001i-0900000000-f502dd2cb1f00efc87a72016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-Phenanthroline 40V, Positive-QTOFsplash10-0f89-0900000000-021477966b1a0bb961712016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-Phenanthroline 10V, Negative-QTOFsplash10-004i-0900000000-d57b0da7ada8a8dbc26a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-Phenanthroline 20V, Negative-QTOFsplash10-004i-0900000000-d57b0da7ada8a8dbc26a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,10-Phenanthroline 40V, Negative-QTOFsplash10-004i-0900000000-ca2e0248fd9a1a0d04242016-08-04Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02365
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1278
KEGG Compound IDC00604
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenanthroline
METLIN IDNot Available
PubChem Compound1318
PDB IDNot Available
ChEBI ID44975
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]