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Showing metabocard for Pyrroloquinoline (HMDB0257007)

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enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:39:33 UTC
Update Date2021-10-01 23:02:42 UTC
HMDB IDHMDB0257007
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyrroloquinoline
DescriptionPyrroloquinoline belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline. In humans, pyrroloquinoline is involved in the disulfiram action pathway. Pyrroloquinoline is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Pyrroloquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrroloquinoline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyrroloquinoline 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 HMDB0257007 (Pyrroloquinoline)


  Mrv1652309112119392D          

 13 15  0  0  0  0            999 V2000
    3.2470    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    0.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.8217    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
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3D MOL for HMDB0257007 (Pyrroloquinoline)

HMDB0257007
     RDKit          3D
Pyrroloquinoline
 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.1115   -0.9239   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -1.9908   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -1.7742   -0.2473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.5543   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.5550   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.3385   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    1.8026    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    1.9734    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    0.8778    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    0.7872    0.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -0.5149    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -1.2498   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.3573    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -1.0171   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -3.0083   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    1.2083   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    2.6611    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    2.9475    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    1.5392    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041   -0.9824    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -2.3178   -0.1290 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  6  1  1  0
 13  9  2  0
 13  4  1  0
  1 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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3D SDF for HMDB0257007 (Pyrroloquinoline)


  Mrv1652309112119392D          

 13 15  0  0  0  0            999 V2000
    3.2470    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978    1.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    2.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626    1.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2406    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    0.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.8217    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257007

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C=CC2=C1C=CC1=C2N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N2/c1-2-8-3-4-10-9(5-7-12-10)11(8)13-6-1/h1-7,12H

> <INCHI_KEY>
ZIUYHTQZEPDUCZ-UHFFFAOYSA-N

> <FORMULA>
C11H8N2

> <MOLECULAR_WEIGHT>
168.199

> <EXACT_MASS>
168.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.048829838863593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7H-pyrrolo[2,3-h]quinoline

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.229662464333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.159946792819518

> <JCHEM_PKA_STRONGEST_BASIC>
2.199497415398626

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
51.0658

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7H-pyrrolo[2,3-h]quinoline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0257007 (Pyrroloquinoline)

HMDB0257007
     RDKit          3D
Pyrroloquinoline
 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.1115   -0.9239   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397   -1.9908   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -1.7742   -0.2473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732   -0.5543   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.5550   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737    0.3385   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    1.8026    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111    1.9734    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684    0.8778    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9077    0.7872    0.2646 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2296   -0.5149    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -1.2498   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -0.3573    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1806   -1.0171   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -3.0083   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    1.2083   -0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    2.6611    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    2.9475    0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    1.5392    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041   -0.9824    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -2.3178   -0.1290 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  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  6  1  1  0
 13  9  2  0
 13  4  1  0
  1 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
M  END
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PDB for HMDB0257007 (Pyrroloquinoline)

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       6.061   2.891   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.250   4.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.711   4.152   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.983   2.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.443   2.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.632   4.056   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.360   5.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.899   5.461   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.863   3.689   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.977   2.153   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.449   1.571   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.794   1.486   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.333   1.534   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    4   13                                                       
CONECT   13   12    1                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   30    0
END
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3D PDB for HMDB0257007 (Pyrroloquinoline)

COMPND    HMDB0257007
HETATM    1  C1  UNL     1      -3.112  -0.924  -0.292  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.240  -1.991  -0.353  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.915  -1.774  -0.247  1.00  0.00           N  
HETATM    4  C3  UNL     1      -0.373  -0.554  -0.083  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.215   0.555  -0.016  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.574   0.339  -0.123  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.653   1.803   0.153  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.711   1.973   0.256  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.568   0.878   0.191  1.00  0.00           C  
HETATM   10  N2  UNL     1       2.908   0.787   0.265  1.00  0.00           N  
HETATM   11  C9  UNL     1       3.230  -0.515   0.145  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.050  -1.250  -0.007  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.993  -0.357   0.023  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.181  -1.017  -0.368  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.640  -3.008  -0.487  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.220   1.208  -0.070  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.274   2.661   0.207  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.172   2.948   0.389  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.622   1.539   0.390  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.204  -0.982   0.155  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.939  -2.318  -0.129  1.00  0.00           H  
CONECT    1    2    2    6   14
CONECT    2    3   15
CONECT    3    4    4
CONECT    4    5   13
CONECT    5    6    6    7
CONECT    6   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   13   13
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   13   21
END
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SMILES for HMDB0257007 (Pyrroloquinoline)

N1C=CC2=C1C=CC1=C2N=CC=C1
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INCHI for HMDB0257007 (Pyrroloquinoline)

InChI=1S/C11H8N2/c1-2-8-3-4-10-9(5-7-12-10)11(8)13-6-1/h1-7,12H
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H8N2
Average Molecular Weight168.199
Monoisotopic Molecular Weight168.068748266
IUPAC Name7H-pyrrolo[2,3-h]quinoline
Traditional Name7H-pyrrolo[2,3-h]quinoline
CAS Registry NumberNot Available
SMILES
N1C=CC2=C1C=CC1=C2N=CC=C1
InChI Identifier
InChI=1S/C11H8N2/c1-2-8-3-4-10-9(5-7-12-10)11(8)13-6-1/h1-7,12H
InChI KeyZIUYHTQZEPDUCZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrroloquinolines. Pyrroloquinolines are compounds containing a pyrroloquinoline moiety, which consists of a pyrrole ring fused to a quinoline.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassPyrroloquinolines
Direct ParentPyrroloquinolines
Alternative Parents
Substituents
  • Pyrroloquinoline
  • Indole or derivatives
  • Indole
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3ALOGPS
logP2.23ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)16.16ChemAxon
pKa (Strongest Basic)2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity51.07 m³·mol⁻¹ChemAxon
Polarizability18.05 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]+134.34430932474
DeepCCS[M-H]-131.85130932474
DeepCCS[M-2H]-167.6330932474
DeepCCS[M+Na]+142.34230932474

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. Predicted by Afia on May 17, 2022.4.09 minutes32390414
Predicted by Siyang on May 30, 202211.091 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.7 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2113.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid390.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid129.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid236.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid324.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid349.8 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 Acid341.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid737.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid246.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1210.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid361.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid292.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate516.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA223.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water82.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyrroloquinolineN1C=CC2=C1C=CC1=C2N=CC=C12916.8Standard polar33892256
PyrroloquinolineN1C=CC2=C1C=CC1=C2N=CC=C11634.2Standard non polar33892256
PyrroloquinolineN1C=CC2=C1C=CC1=C2N=CC=C11956.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pyrroloquinoline,1TMS,isomer #1C[Si](C)(C)N1C=CC2=C3N=CC=CC3=CC=C212036.4Semi standard non polar33892256
Pyrroloquinoline,1TMS,isomer #1C[Si](C)(C)N1C=CC2=C3N=CC=CC3=CC=C211997.9Standard non polar33892256
Pyrroloquinoline,1TMS,isomer #1C[Si](C)(C)N1C=CC2=C3N=CC=CC3=CC=C212446.0Standard polar33892256
Pyrroloquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=C3N=CC=CC3=CC=C212341.5Semi standard non polar33892256
Pyrroloquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=C3N=CC=CC3=CC=C212179.7Standard non polar33892256
Pyrroloquinoline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1C=CC2=C3N=CC=CC3=CC=C212552.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrroloquinoline GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-0900000000-32fa2c7dfbd3c515a91b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrroloquinoline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4238560
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5061455
PDB IDNot Available
ChEBI IDNot Available
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 ]

Enzymes

Enzyme Details
1. Flavin reductase (NADPH)
General function:
Involved in catalytic activity
Specific function:
Broad specificity oxidoreductase that catalyzes the NADPH-dependent reduction of a variety of flavins, such as riboflavin, FAD or FMN, biliverdins, methemoglobin and PQQ (pyrroloquinoline quinone). Contributes to heme catabolism and metabolizes linear tetrapyrroles. Can also reduce the complexed Fe(3+) iron to Fe(2+) in the presence of FMN and NADPH. In the liver, converts biliverdin to bilirubin.
Gene Name:
BLVRB
Uniprot ID:
P30043
Molecular weight:
22119.215
Enzyme Details
2. PqqA peptide cyclase
General function:
Not Available
Specific function:
Catalyzes the cross-linking of a glutamate residue and a tyrosine residue in the PqqA protein as part of the biosynthesis of pyrroloquinoline quinone (PQQ).
Gene Name:
PQQE
Uniprot ID:
Q0BQS8
Molecular weight:
41615.405
Enzyme Details
3. Pyrroloquinoline-quinone synthase
General function:
Not Available
Specific function:
Ring cyclization and eight-electron oxidation of 3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic-acid to PQQ.
Gene Name:
PQQC
Uniprot ID:
Q0BQS6
Molecular weight:
28759.39