Showing metabocard for Pyrroloquinoline quinone (MMDBc0030383)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:06:08 UTC
Update Date2022-08-31 17:50:20 UTC
Metabolite IDMMDBc0030383
Metabolite Identification
Common NamePyrroloquinoline quinone
DescriptionEnzymes containing PQQ are called quinoproteins. PQQ and quinoproteins play a role in the redox metabolism and structural integrity of cells and tissues [PMID:2558842 ]. It was reported that aminoadipate semialdehyde dehydrogenase (AASDH) might also use PQQ as a cofactor, suggesting a possibility that PQQ is a vitamin in mammals. [PMID:12712191 ]
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f124093af40>


  Mrv1652303102016522D          

 24 26  0  0  0  0            999 V2000
   -1.5255   -3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -1.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  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
M  END
Download

3D MOL for #<Metabolite:0x00007f124093af40>

HMDB0013636
     RDKit          3D
Pyrroloquinoline quinone
 30 32  0  0  0  0  0  0  0  0999 V2000
    5.1896   -1.2544    1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -0.6262    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -0.0839   -0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -0.4387    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    0.2485   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    0.3988   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    1.0957   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    2.3485   -1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    0.4450   -3.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -0.1518    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -0.8443    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -0.9609    1.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -1.4493    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -2.0641    3.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -1.3079    2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -1.7763    3.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -0.5825    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -0.2661    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    0.4539   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641    0.9556   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    1.6024   -1.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316    0.7597   -0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    0.5914   -0.6318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.0215    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    0.9324   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    0.6608   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    0.9286   -3.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -0.5665    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348   -0.1528   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    1.1261   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 12  4  1  0
 24 17  2  0
 24 10  1  0
  3 25  1  0
  5 26  1  0
  9 27  1  0
 18 28  1  0
 22 29  1  0
 23 30  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f124093af40>


  Mrv1652303102016522D          

 24 26  0  0  0  0            999 V2000
   -1.5255   -3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6075   -2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -1.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    2.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1128    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6904    0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -1.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -1.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1234   -2.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    0.9479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8659    1.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2884    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  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
M  END
> <DATABASE_ID>
MMDBc0030383

> <DATABASE_NAME>
MIME

> <SMILES>
OC(=O)C1=CC2=C(N1)C1=C(N=C(C=C1C(O)=O)C(O)=O)C(=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)

> <INCHI_KEY>
MMXZSJMASHPLLR-UHFFFAOYSA-N

> <FORMULA>
C14H6N2O8

> <MOLECULAR_WEIGHT>
330.206

> <EXACT_MASS>
330.012415178

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
28.908528171020595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dioxo-1H,4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.365369383

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.929788089193029

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6824176863730189

> <JCHEM_PKA_STRONGEST_BASIC>
4.4608840963532455

> <JCHEM_POLAR_SURFACE_AREA>
174.71999999999997

> <JCHEM_REFRACTIVITY>
74.5325

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrroloquinoline quinone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f124093af40>

HMDB0013636
     RDKit          3D
Pyrroloquinoline quinone
 30 32  0  0  0  0  0  0  0  0999 V2000
    5.1896   -1.2544    1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -0.6262    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4988   -0.0839   -0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -0.4387    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6722    0.2485   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    0.3988   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    1.0957   -1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    2.3485   -1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3057    0.4450   -3.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -0.1518    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   -0.8443    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -0.9609    1.3047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -1.4493    2.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -2.0641    3.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -1.3079    2.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -1.7763    3.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -0.5825    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099   -0.2661    0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561    0.4539   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2641    0.9556   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    1.6024   -1.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316    0.7597   -0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    0.5914   -0.6318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363   -0.0215    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    0.9324   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3140    0.6608   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    0.9286   -3.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513   -0.5665    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348   -0.1528   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6009    1.1261   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 12  4  1  0
 24 17  2  0
 24 10  1  0
  3 25  1  0
  5 26  1  0
  9 27  1  0
 18 28  1  0
 22 29  1  0
 23 30  1  0
M  END
Download

PDB for #<Metabolite:0x00007f124093af40>

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0      -2.848  -5.772   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.001  -4.234   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.387  -3.616   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.462   5.772   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.232   4.387   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.926   4.541   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.848   2.848   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.077   1.462   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.155   0.230   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       3.155  -3.616   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.232  -2.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.848  -0.999   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.387  -0.846   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.691  -2.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.230  -1.307   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.769  -1.769   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.769  -3.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.230  -3.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.384   0.076   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.924   0.384   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.540   1.769   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.616   3.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.077   2.848   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.538   1.462   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   22                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   24                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11   10   12   14                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12                                                            
CONECT   14   11   15   18                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17    2   16   18                                                  
CONECT   18   14   17                                                       
CONECT   19   15   20   24                                                  
CONECT   20   12   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22    5   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24    8   19   23                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END
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3D PDB for #<Metabolite:0x00007f124093af40>

COMPND    HMDB0013636
HETATM    1  O1  UNL     1       5.190  -1.254   1.426  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.676  -0.626   0.466  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.499  -0.084  -0.528  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.227  -0.439   0.349  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.672   0.248  -0.702  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.267   0.399  -0.764  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.748   1.096  -1.918  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.697   2.348  -1.898  1.00  0.00           O  
HETATM    9  O4  UNL     1       0.306   0.445  -3.057  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.527  -0.152   0.236  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.086  -0.844   1.294  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.447  -0.961   1.305  1.00  0.00           N  
HETATM   13  C8  UNL     1       0.346  -1.449   2.390  1.00  0.00           C  
HETATM   14  O5  UNL     1       0.893  -2.064   3.320  1.00  0.00           O  
HETATM   15  C9  UNL     1      -1.091  -1.308   2.362  1.00  0.00           C  
HETATM   16  O6  UNL     1      -1.860  -1.776   3.238  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.689  -0.582   1.260  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.010  -0.266   0.950  1.00  0.00           C  
HETATM   19  C12 UNL     1      -3.056   0.454  -0.210  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.264   0.956  -0.838  1.00  0.00           C  
HETATM   21  O7  UNL     1      -4.161   1.602  -1.902  1.00  0.00           O  
HETATM   22  O8  UNL     1      -5.532   0.760  -0.326  1.00  0.00           O  
HETATM   23  N2  UNL     1      -1.762   0.591  -0.632  1.00  0.00           N  
HETATM   24  C14 UNL     1      -0.936  -0.022   0.233  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.524   0.932  -0.670  1.00  0.00           H  
HETATM   26  H2  UNL     1       3.314   0.661  -1.460  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.229   0.929  -3.942  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.851  -0.567   1.565  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.835  -0.153  -0.039  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.601   1.126  -1.507  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5    5   12
CONECT    5    6   26
CONECT    6    7   10   10
CONECT    7    8    8    9
CONECT    9   27
CONECT   10   11   24
CONECT   11   12   12   13
CONECT   13   14   14   15
CONECT   15   16   16   17
CONECT   17   18   24   24
CONECT   18   19   19   28
CONECT   19   20   23
CONECT   20   21   21   22
CONECT   22   29
CONECT   23   24   30
END
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SMILES for #<Metabolite:0x00007f124093af40>

OC(=O)C1=CC2=C(N1)C1=C(N=C(C=C1C(O)=O)C(O)=O)C(=O)C2=O
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INCHI for #<Metabolite:0x00007f124093af40>

InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
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SynonymsNot Available
Molecular FormulaC14H6N2O8
Average Mass330.206
Monoisotopic Mass330.012415178
IUPAC Name4,5-dioxo-1H,4H,5H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
Traditional Namepyrroloquinoline quinone
CAS Registry Number72909-34-3
SMILES
OC(=O)C1=CC2=C(N1)C1=C(N=C(C=C1C(O)=O)C(O)=O)C(=O)C2=O
InChI Identifier
InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
InChI KeyMMXZSJMASHPLLR-UHFFFAOYSA-N