MiMeDB: Showing metabocard for 7-Deaza-7-carboxyguanine (MMDBc0031592)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:40:37 UTC

Update Date

2022-08-31 18:22:04 UTC

Metabolite ID

MMDBc0031592

Metabolite Identification

Common Name

7-Deaza-7-carboxyguanine

Description

7-deaza-7-carboxyguanine is a member of the chemical class known as Pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine.

Structure

MOL SDF PDB SMILES InChI

13344694
  Mrv0541 07091216332D          

 20 21  0  0  0  0            999 V2000
    3.5220    1.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    1.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    1.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.0285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    1.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760   -1.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101   -0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396    1.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031592

> <DATABASE_NAME>
MIME

> <SMILES>
[H]OC(=O)C1=C([H])N([H])C2=C1C(=O)N=C(N([H])[H])N2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)

> <INCHI_KEY>
XIUIRSLBMMTDSK-UHFFFAOYSA-N

> <FORMULA>
C7H6N4O3

> <MOLECULAR_WEIGHT>
194.1475

> <EXACT_MASS>
194.043990078

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.09945101530517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.1585695356666668

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.055287808798807

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.208069365021551

> <JCHEM_PKA_STRONGEST_BASIC>
0.050273895375684496

> <JCHEM_POLAR_SURFACE_AREA>
120.57

> <JCHEM_REFRACTIVITY>
47.0236

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-oxo-1H,7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-JUL-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 13344694                                          
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-12         0                                  
HETATM    1  O   UNK     0       6.574   2.363   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      11.351   2.304   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.815   3.133   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       9.365  -1.956   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       6.574  -2.257   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       5.241   0.053   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       3.907  -2.257   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       7.908   0.053   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.908  -1.487   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.365   0.523   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.264  -0.717   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574   0.823   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.241  -1.487   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.844   1.986   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       9.662  -2.864   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      11.219  -0.717   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       6.574  -3.212   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.080  -1.779   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       3.907  -3.212   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      11.647   3.212   0.000  0.00  0.00           H+0
CONECT    1   12                                                            
CONECT    2   14   20                                                       
CONECT    3   14                                                            
CONECT    4    9   11   15                                                  
CONECT    5    9   13   17                                                  
CONECT    6   12   13                                                       
CONECT    7   13   18   19                                                  
CONECT    8    9   10   12                                                  
CONECT    9    4    5    8                                                  
CONECT   10    8   11   14                                                  
CONECT   11    4   10   16                                                  
CONECT   12    1    6    8                                                  
CONECT   13    5    6    7                                                  
CONECT   14    2    3   10                                                  
CONECT   15    4                                                            
CONECT   16   11                                                            
CONECT   17    5                                                            
CONECT   18    7                                                            
CONECT   19    7                                                            
CONECT   20    2                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

Synonyms

Value	Source
7-Carboxy-7-deazaguanine	Kegg

Molecular Formula

C₇H₆N₄O₃

Average Mass

194.1475

Monoisotopic Mass

194.043990078

IUPAC Name

2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

Traditional Name

2-amino-4-oxo-1H,7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])N([H])C2=C1C(=O)N=C(N([H])[H])N2[H]

InChI Identifier

InChI=1S/C7H6N4O3/c8-7-10-4-3(5(12)11-7)2(1-9-4)6(13)14/h1H,(H,13,14)(H4,8,9,10,11,12)

InChI Key

XIUIRSLBMMTDSK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyrimidines

Sub Class

Pyrrolo[2,3-d]pyrimidines

Direct Parent

Pyrrolo[2,3-d]pyrimidines

Alternative Parents

Substituents

Pyrrolo[2,3-d]pyrimidine
Pyrrole-3-carboxylic acid
Pyrrole-3-carboxylic acid or derivatives
Aminopyrimidine
Pyrimidone
Pyrimidine
Substituted pyrrole
Heteroaromatic compound
Vinylogous amide
Pyrrole
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:61125 )
pyrrolopyrimidine (CHEBI:61125 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.96 g/L	ALOGPS
logP	-0.51	ALOGPS
logP	-0.16	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	5.21	ChemAxon
pKa (Strongest Basic)	0.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.57 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	47.02 m³·mol⁻¹	ChemAxon
Polarizability	17.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0900000000-bf9e486de51c440522d9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-0900000000-58f4e55d1aebe6f5cceb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a7s-1900000000-46af04c26b8110735f23	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0005-0900000000-765de4deda0d7402eb4e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-3900000000-a3e8ab6eeb37a9fb7c5f	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-86c7751b7a5c749304c4	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	344.0
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	133.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (void)	2025-10-23	53.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	283.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	272.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (void)	2025-10-23	308.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	484.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	529.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	658.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	164.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	258.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	169.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	53.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	318.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	625.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	45.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	194.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	752.5
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	592.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_1	C[Si](C)(C)OC(=O)C1=C[NH]C2=C1C(=O)N=C(N)[NH]2	standard non polar	2025-10-24	1993.26
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_2	C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2C(=O)O)[NH]1	standard non polar	2025-10-24	2480.88
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_3	C[Si](C)(C)N1C=C(C(=O)O)C2=C1[NH]C(N)=NC2=O	standard non polar	2025-10-24	2411.35
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_4	C[Si](C)(C)N1C(N)=NC(=O)C2=C1[NH]C=C2C(=O)O	standard non polar	2025-10-24	2158.52
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_5	C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2C(=O)O[Si](C)(C)C)[NH]1	standard non polar	2025-10-24	1331.19
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_6	C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C2=C1C(=O)N=C(N)[NH]2	standard non polar	2025-10-24	2433.9
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_7	C[Si](C)(C)OC(=O)C1=C[NH]C2=C1C(=O)N=C(N)N2[Si](C)(C)C	standard non polar	2025-10-24	1971.12
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_8	C[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2C(=O)O)[NH]1)[Si](C)(C)C	standard non polar	2025-10-24	1957.17
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_9	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2C(=O)O	standard non polar	2025-10-24	2039.65
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_10	C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2C(=O)O)N1[Si](C)(C)C	standard non polar	2025-10-24	2704.15
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_11	C[Si](C)(C)N1C=C(C(=O)O)C2=C1N([Si](C)(C)C)C(N)=NC2=O	standard non polar	2025-10-24	1025.37
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_12	C[Si](C)(C)OC(=O)C1=C[NH]C2=C1C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2	standard non polar	2025-10-24	1859.66
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_13	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C	standard non polar	2025-10-24	1584.79
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_14	C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	standard non polar	2025-10-24	1876.77
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_15	C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C2=C1C(=O)N=C(N)N2[Si](C)(C)C	standard non polar	2025-10-24	2409.25
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_16	C[Si](C)(C)N(C1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2C(=O)O)[Si](C)(C)C	standard non polar	2025-10-24	1975.51
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_17	C[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2C(=O)O)N1[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	1747.75
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_18	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2C(=O)O)N1[Si](C)(C)C	standard non polar	2025-10-24	2107.05
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_19	C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C2=C1C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2	standard non polar	2025-10-24	2103.57
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_20	C[Si](C)(C)OC(=O)C1=C[NH]C2=C1C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	standard non polar	2025-10-24	1911.45
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_21	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	standard non polar	2025-10-24	1504.23
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_22	C[Si](C)(C)N(C1=NC(=O)C2=C(N([Si](C)(C)C)C=C2C(=O)O)N1[Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-24	2374.04
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_23	C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C2=C1C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	standard non polar	2025-10-24	1913.1
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_1	C[Si](C)(C)OC(=O)C1=C[NH]C2=C1C(=O)N=C(N)[NH]2	standard polar	2025-10-24	1742.92
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_2	C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2C(=O)O)[NH]1	standard polar	2025-10-24	2074.03
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_3	C[Si](C)(C)N1C=C(C(=O)O)C2=C1[NH]C(N)=NC2=O	standard polar	2025-10-24	2060.66
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_4	C[Si](C)(C)N1C(N)=NC(=O)C2=C1[NH]C=C2C(=O)O	standard polar	2025-10-24	1822.07
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_5	C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2C(=O)O[Si](C)(C)C)[NH]1	standard polar	2025-10-24	2223.98
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_6	C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C2=C1C(=O)N=C(N)[NH]2	standard polar	2025-10-24	2194.11
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_7	C[Si](C)(C)OC(=O)C1=C[NH]C2=C1C(=O)N=C(N)N2[Si](C)(C)C	standard polar	2025-10-24	2137.76
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_8	C[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2C(=O)O)[NH]1)[Si](C)(C)C	standard polar	2025-10-24	1943.8
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_9	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2C(=O)O	standard polar	2025-10-24	1756.06
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_10	C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2C(=O)O)N1[Si](C)(C)C	standard polar	2025-10-24	1684.13
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_11	C[Si](C)(C)N1C=C(C(=O)O)C2=C1N([Si](C)(C)C)C(N)=NC2=O	standard polar	2025-10-24	2147.25
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_12	C[Si](C)(C)OC(=O)C1=C[NH]C2=C1C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2	standard polar	2025-10-24	2591.2
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_13	C[Si](C)(C)NC1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C	standard polar	2025-10-24	1850.73
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_14	C[Si](C)(C)NC1=NC(=O)C2=C([NH]C=C2C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	standard polar	2025-10-24	1454.08
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_15	C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C2=C1C(=O)N=C(N)N2[Si](C)(C)C	standard polar	2025-10-24	2185.62
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_16	C[Si](C)(C)N(C1=NC(=O)C2=C([NH]1)N([Si](C)(C)C)C=C2C(=O)O)[Si](C)(C)C	standard polar	2025-10-24	1822.88
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_17	C[Si](C)(C)N(C1=NC(=O)C2=C([NH]C=C2C(=O)O)N1[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	2973.95
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_18	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2C(=O)O)N1[Si](C)(C)C	standard polar	2025-10-24	2369.69
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_19	C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C2=C1C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)[NH]2	standard polar	2025-10-24	2114.15
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_20	C[Si](C)(C)OC(=O)C1=C[NH]C2=C1C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	standard polar	2025-10-24	1669.83
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_21	C[Si](C)(C)NC1=NC(=O)C2=C(N([Si](C)(C)C)C=C2C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	standard polar	2025-10-24	1317.22
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_22	C[Si](C)(C)N(C1=NC(=O)C2=C(N([Si](C)(C)C)C=C2C(=O)O)N1[Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-24	1954.25
Gas Chromatography	7-Deaza-7-carboxyguanine_TMS_23	C[Si](C)(C)OC(=O)C1=CN([Si](C)(C)C)C2=C1C(=O)N=C(N([Si](C)(C)C)[Si](C)(C)C)N2[Si](C)(C)C	standard polar	2025-10-24	2233.65

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
PreQ0 Metabolism		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Myxococcus xanthus DK 1622 Ochrobactrum anthropi Bacillus subtilis Pseudomonas stutzeri Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Bacillus amyloliquefaciens Streptococcus pneumoniae Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Helicobacter pylori Staphylococcus aureus Haemophilus influenzae Haemophilus influenzae Rd KW20 Streptococcus pneumoniae TIGR4 Aromatoleum aromaticum EbN1 Shewanella denitrificans OS217 Acidaminococcus fermentans DSM 20731 Acidaminococcus intestini RyC-MR95 Acinetobacter baumannii Akkermansia muciniphila ATCC BAA-835 Anaerostipes caccae Anaerostipes hadrus Bacillus cereus AH187 (F4810/72) Bacillus halodurans C-125 Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Bacteroides caccae Bacteroides cellulosilyticus Bacteroides eggerthii Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides ovatus Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides vulgatus Bacteroides xylanisolvens XB1A Brevibacillus brevis NBRC 100599 Clostridium beijerinckii NCIMB 8052 Coprococcus catus GD/7 Dysgonomonas gadei ATCC BAA-286 Eubacterium eligens ATCC 27750 Haemophilus parainfluenzae T3T1 Megamonas hypermegale Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Odoribacter splanchnicus DSM 20712 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Parabacteroides goldsteinii dnLKV18 Porphyromonas asaccharolytica DSM 20707 Porphyromonas endodontalis ATCC 35406 Porphyromonas gingivalis ATCC 33277 Prevotella intermedia Prevotella ruminicola 23 Streptococcus salivarius Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Moraxella catarrhalis Neisseria flavescens Neisseria gonorrhoeae Neisseria mucosa Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Bacteroides uniformis Fusobacterium gonidiaformans Desulfovibrio piger Acidithiobacillus ferrooxidans Rhodopseudomonas palustris Chlorobium phaeobacteroides Ruminococcus albus Staphylococcus epidermidis Streptococcus oralis Streptococcus mutans Streptococcus equinus Bacillus licheniformis Priestia megaterium Bacillus mycoides Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Thermotoga neapolitana Xylella fastidiosa Staphylococcus lugdunensis Neisseria subflava Staphylococcus saprophyticus Pelobacter propionicus Caldicellulosiruptor bescii Helicobacter pullorum Thiobacillus denitrificans Helicobacter bilis Eubacterium eligens Eubacterium ramulus Veillonella atypica Veillonella dispar Stenotrophomonas maltophilia Caldicellulosiruptor saccharolyticus Mitsuokella multacida Blautia hydrogenotrophica Acidimicrobium ferrooxidans Burkholderia vietnamiensis Sodalis glossinidius Streptococcus peroris Enterobacter cancerogenus Alloprevotella tannerae Bacillus clausii Bacillus pseudofirmus Bacillus selenitireducens Achromobacter xylosoxidans Burkholderia multivorans Dorea longicatena Burkholderia cenocepacia Syntrophobacter fumaroxidans Citrobacter youngae Streptococcus lutetiensis Burkholderia ambifaria Prevotella copri Alicycliphilus denitrificans Desulfovibrio magneticus Shewanella denitrificans Methylocella silvestris Bacteroides massiliensis Escherichia albertii Dialister invisus Streptococcus pseudopneumoniae Bacteroides nordii Bacteroides plebeius Phocaeicola coprocola Bacteroides pyogenes Geobacter lovleyi Streptococcus gallolyticus Syntrophus aciditrophicus Bacteroides intestinalis Bacteroides salanitronis Bacteroides fluxus Bacteroides oleiciplenus Bacteroides faecis Agrobacterium tumefaciens Bacteroides helcogenes Bacteroides xylanisolvens Clostridium beijerinckii Dysgonomonas gadei Haemophilus parainfluenzae Klebsiella variicola Odoribacter splanchnicus Parabacteroides goldsteinii Porphyromonas asaccharolytica Prevotella ruminicola Streptococcus mitis Streptococcus thermophiles Veillonella parvula Barnesiella intestinihominis Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Agrobacterium tumefaciens str. C58 Bacillus cereus ATCC 10987 Bacillus megaterium QM B1551 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Bradyrhizobium japonicum USDA 110 Buchnera aphidicola str. Sg (Schizaphis graminum) Citrobacter koseri ATCC BAA-895 Clostridium sp. SY8519 Cronobacter sakazakii ATCC BAA-894 Cryptobacterium curtum DSM 15641 Delftia acidovorans SPH-1 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Haemophilus influenzae 86-028NP Haemophilus influenzae PittGG Helicobacter pylori J99 Helicobacter pylori G27 Helicobacter pylori P12 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Laribacter hongkongensis HLHK9 Lysinibacillus sphaericus C3-41 Mesorhizobium loti MAFF303099 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Neisseria gonorrhoeae FA 1090 Neisseria meningitidis MC58 Neisseria meningitidis Z2491 Neisseria meningitidis FAM18 Neisseria gonorrhoeae NCCP11945 Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Porphyromonas gingivalis W83 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Ruminococcus albus 7 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus epidermidis RP62A Staphylococcus epidermidis ATCC 12228 Staphylococcus haemolyticus JCSC1435 Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305 Staphylococcus aureus subsp. aureus NCTC 8325 Stenotrophomonas maltophilia K279a Stenotrophomonas maltophilia R551-3 Streptococcus mutans UA159 Streptococcus thermophilus LMG 18311 Streptococcus pneumoniae D39 Streptococcus pneumoniae Hungary19A-6 Streptococcus pneumoniae JJA Streptococcus oralis Uo5 Vibrio parahaemolyticus RIMD 2210633 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Bacteroides cellulosilyticus DSM 14838 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides graminisolvens Bacteroides graminisolvens DSM 19988 = JCM 15093 Bacteroides intestinalis DSM 17393 Bacteroides nordii CL02T12C05 Bacteroides oleiciplenus YIT 12058 Bacteroides ovatus ATCC 8483 Bacteroides pyogenes DSM 20611 = JCM 6294 Bacteroides uniformis ATCC 8492 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. 1_1_30 Bacteroides sp. 2_1_22 Bacteroides sp. 2_2_4 Bacteroides sp. D2 Bacteroides sp. D20 Bacteroides sp. D22 Barnesiella intestinihominis YIT 11860 Butyricimonas virosa Odoribacter laneus YIT 12061 Porphyromonas endodontalis Porphyromonas uenonis 60-3 Alloprevotella tannerae ATCC 51259 Paraprevotella clara YIT 11840 Paraprevotella xylaniphila YIT 11841 Prevotella bivia DSM 20514 Prevotella buccae ATCC 33574 Prevotella denticola Prevotella disiens FB035-09AN Prevotella loescheii DSM 19665 = JCM 12249 = ATCC 15930 Prevotella oralis ATCC 33269 Prevotella pallens ATCC 700821 Prevotella salivae DSM 15606 Prevotella shahii DSM 15611 = JCM 12083 Prevotella timonensis CRIS 5C-B1 Parabacteroides johnsonii DSM 18315 Parabacteroides sp. D13 Tannerella forsythia Bacteroides coprophilus DSM 18228 = JCM 13818 Bacteroides dorei DSM 17855 Chlorobium limicola Fusobacterium gonidiaformans 3-1-5R Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Azorhizobium caulinodans Xanthobacter autotrophicus Rickettsia rickettsii Alcaligenes faecalis Burkholderia cepacia GG4 Lautropia mirabilis Lautropia mirabilis ATCC 51599 Parasutterella excrementihominis YIT 11859 Sutterella parvirubra Sutterella parvirubra YIT 11816 Laribacter hongkongensis Eikenella corrodens Eikenella corrodens ATCC 23834 Kingella oralis Kingella oralis ATCC 51147 Neisseria cinerea ATCC 14685 Neisseria elongata Neisseria elongata subsp. glycolytica ATCC 29315 Neisseria macacae Neisseria macacae ATCC 33926 Neisseria meningitidis Neisseria mucosa ATCC 25996 Neisseria subflava NJ9703 Nitrosospira multiformis Methyloversatilis universalis Methyloversatilis universalis FAM5 Desulfococcus oleovorans Desulfovibrio piger ATCC 29098 Helicobacter bilis ATCC 43879 Helicobacter pullorum MIT 98-5489 Aeromonas caviae Aeromonas media Aeromonas veronii Succinatimonas hippei Succinatimonas hippei YIT 12066 Succinivibrio dextrinosolvens Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Legionella pneumophila Actinobacillus pleuropneumoniae Aggregatibacter aphrophilus Haemophilus haemolyticus Haemophilus sputorum Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter johnsonii Acinetobacter johnsonii SH046 Acinetobacter junii SH205 Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Cryptobacterium curtum Slackia exigua ATCC 700122 Bacillus altitudinis Bacillus infantis NRRL B-14911 Bacillus firmus DS1 Lysinibacillus sphaericus Aneurinibacillus aneurinilyticus Aneurinibacillus aneurinilyticus ATCC 12856 Paenibacillus lactis 154 Exiguobacterium aurantiacum Abiotrophia defectiva Abiotrophia defectiva ATCC 49176 Granulicatella elegans Granulicatella elegans ATCC 700633 Streptococcus equinus ATCC 9812 Streptococcus infantis ATCC 700779 Streptococcus lutetiensis 033 Streptococcus vestibularis F0396 Clostridium butyricum E4 str. BoNT E BL5262 Eubacterium ramulus ATCC 29099 [Eubacterium] cellulosolvens 6 Anaerostipes caccae DSM 14662 Blautia hydrogenotrophica DSM 10507 Lachnospira multipara [Ruminococcus] lactaris ATCC 29176 Ruminococcus callidus ATCC 27760 Clostridium spiroforme Kandleria vitulina Kandleria vitulina DSM 20405 Acidaminococcus intestini Phascolarctobacterium succinatutens YIT 12067 Mitsuokella multacida DSM 20544 Dialister invisus DSM 15470 Dialister succinatiphilus Dialister succinatiphilus YIT 11850 Megasphaera elsdenii Veillonella atypica ACS-049-V-Sch6 Veillonella dispar ATCC 17748 Peptoniphilus indolicus ATCC 29427 Bordetella pertussis Tohama I Bordetella parapertussis 12822 Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Shewanella frigidimarina NCIMB 400 Bacillus cytotoxicus NVH 391-98 Streptococcus mitis B6 Streptococcus pasteurianus ATCC 43144 Acidimicrobium ferrooxidans DSM 10331 Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 Alkaliphilus metalliredigens QYMF Bacillus selenitireducens MLS10 Caldicellulosiruptor bescii DSM 6725 Deinococcus proteolyticus MRP Exiguobacterium sibiricum 255-15 Exiguobacterium sp. AT1b Geobacillus kaustophilus HTA426 Geobacillus thermodenitrificans NG80-2 Macrococcus caseolyticus JCSC5402 Oceanobacillus iheyensis HTE831 Caldicellulosiruptor saccharolyticus DSM 8903 Bacillus tusciae DSM 2912 Slackia heliotrinireducens DSM 20476 Sphaerobacter thermophilus DSM 20745 Staphylococcus carnosus subsp. carnosus TM300 Streptococcus gallolyticus UCN34 Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Thermoanaerobacter italicus Ab9 Thermoanaerobacterium thermosaccharolyticum DSM 571 Paraburkholderia graminis C4D1M Anaerobutyricum hallii DSM 3353 Bacteroides helcogenes P 36-108 Bacteroides salanitronis DSM 18170 Klebsiella aerogenes KCTC 2190 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidithiobacillus ferrooxidans ATCC 23270 Acidobacterium capsulatum ATCC 51196 Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Rhodoferax ferrireducens T118 Alcanivorax borkumensis SK2 Alicycliphilus denitrificans K601 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Alkalilimnicola ehrlichii MLHE-1 Anaeromyxobacter dehalogenans 2CP-C Anaeromyxobacter sp. Fw109-5 Anaeromyxobacter sp. K Anaeromyxobacter dehalogenans 2CP-1 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Mannheimia succiniciproducens MBEL55E Beijerinckia indica subsp. indica ATCC 9039 Bordetella petrii DSM 12804 Bordetella avium 197N Bradyrhizobium sp. ORS278 Bradyrhizobium sp. BTAi1 Brucella melitensis bv. 1 str. 16M Brucella abortus bv. 1 str. 9-941 Brucella ovis ATCC 25840 Brucella canis ATCC 23365 Brucella suis ATCC 23445 Brucella abortus S19 Brucella melitensis ATCC 23457 Brucella microti CCM 4915 Burkholderia mallei ATCC 23344 Burkholderia pseudomallei 1710b Burkholderia sp. 383 Burkholderia xenovorans LB400 Burkholderia ambifaria AMMD Burkholderia mallei NCTC 10229 Burkholderia pseudomallei 1106a Burkholderia vietnamiensis G4 Burkholderia cenocepacia MC0-3 Burkholderia ambifaria MC40-6 Burkholderia phymatum STM815 Burkholderia phytofirmans PsJN Burkholderia cenocepacia J2315 Burkholderia rhizoxinica HKI 454 Candidatus Hamiltonella defensa 5AT (Acyrthosiphon pisum) Candidatus Koribacter versatilis Ellin345 Candidatus Liberibacter asiaticus str. psy62 Caulobacter crescentus CB15 Caulobacter crescentus NA1000 Caulobacter segnis ATCC 21756 Clostridium lentocellum DSM 5427 Cellvibrio japonicus Ueda107 Chlorobium tepidum TLS Chlorobium phaeobacteroides DSM 266 Chlorobium limicola DSM 245 Chloroherpeton thalassium ATCC 35110 Chromohalobacter salexigens DSM 3043 Citrobacter rodentium ICC168 Colwellia psychrerythraea 34H Coxiella burnetii RSA 493 Coxiella burnetii Dugway 5J108-111 Cronobacter turicensis z3032 Cupriavidus metallidurans CH34 Cupriavidus taiwanensis LMG 19424 Cupriavidus necator N-1 Deinococcus deserti VCD115 Desulfococcus oleovorans Hxd3 Desulfotalea psychrophila LSv54 Desulfovibrio vulgaris str. Hildenborough Desulfovibrio vulgaris DP4 Desulfovibrio magneticus RS-1 Dichelobacter nodosus VCS1703A Dickeya dadantii Ech703 Dickeya zeae Ech1591 Dickeya dadantii Ech586 Dickeya dadantii 3937 Edwardsiella ictaluri 93-146 Enterobacter sp. 638 Enterobacter cloacae SCF1 Erwinia tasmaniensis Et1/99 Erwinia amylovora CFBP1430 Erwinia billingiae Eb661 Erythrobacter litoralis HTCC2594 Ferrimonas balearica DSM 9799 Geobacter lovleyi SZ Gluconacetobacter diazotrophicus PAl 5 Gluconobacter oxydans 621H Granulibacter bethesdensis CGDNIH1 Haemophilus parasuis SH0165 Haemophilus influenzae F3047 Hahella chejuensis KCTC 2396 Halorhodospira halophila SL1 Halothiobacillus neapolitanus c2 Helicobacter acinonychis str. Sheeba Helicobacter mustelae 12198 Helicobacter pylori B8 Helicobacter felis ATCC 49179 Helicobacter bizzozeronii CIII-1 Herminiimonas arsenicoxydans Hyphomonas neptunium ATCC 15444 Idiomarina loihiensis L2TR Isosphaera pallida ATCC 43644 Janthinobacterium sp. Marseille Klebsiella pneumoniae 342 Lawsonia intracellularis PHE/MN1-00 Legionella pneumophila subsp. pneumophila str. Philadelphia 1 Legionella pneumophila str. Lens Legionella longbeachae NSW150 Leptospira borgpetersenii serovar Hardjo-bovis JB197 Leptothrix cholodnii SP-6 Magnetospirillum magneticum AMB-1 Maricaulis maris MCS10 Marinobacter aquaeolei VT8 Marinomonas mediterranea MMB-1 Marinomonas posidonica IVIA-Po-181 Methylobacillus flagellatus KT Methylobacterium chloromethanicum CM4 Methylobacterium nodulans ORS 2060 Methylobacterium extorquens AM1 Methylobacterium extorquens DM4 Methylocella silvestris BL2 Methylotenera mobilis JLW8 Methylovorus glucosetrophus SIP3-4 Neisseria meningitidis alpha14 Neisseria lactamica 020-06 Nitrobacter winogradskyi Nb-255 Nitrobacter hamburgensis X14 Nitrosococcus oceani ATCC 19707 Nitrosococcus halophilus Nc4 Nitrosomonas eutropha C91 Nitrosospira multiformis ATCC 25196 Novosphingobium aromaticivorans DSM 12444 Bordetella bronchiseptica RB50 Haemophilus ducreyi 35000HP Xanthomonas axonopodis pv. citri str. 306 Leptospira interrogans serovar Lai str. 56601 Nitrosomonas europaea ATCC 19718 Chromobacterium violaceum ATCC 12472 Bdellovibrio bacteriovorus HD100 Leptospira interrogans serovar Copenhageni str. Fiocruz L1-130 Sodalis glossinidius str. 'morsitans' Magnetococcus sp. MC-1 Rickettsia rickettsii str. 'Sheila Smith' Opitutus terrae PB90-1 Leptospira biflexa serovar Patoc strain 'Patoc 1 (Paris)' Elusimicrobium minutum Pei191 Alteromonas macleodii str. 'Deep ecotype' Gemmatimonas aurantiaca T-27 Pantoea ananatis LMG 20103 Paracoccus denitrificans PD1222 Parvibaculum lavamentivorans DS-1 Pasteurella multocida subsp. multocida str. Pm70 Pectobacterium atrosepticum SCRI1043 Pectobacterium carotovorum subsp. carotovorum PC1 Pelobacter propionicus DSM 2379 Chlorobium luteolum DSM 273 Pelodictyon phaeoclathratiforme BU-1 Phenylobacterium zucineum HLK1 Photobacterium profundum SS9 Photorhabdus luminescens subsp. laumondii TTO1 Photorhabdus asymbiotica subsp. asymbiotica ATCC 43949 Pirellula staleyi DSM 6068 Planctomyces limnophilus DSM 3776 Polaromonas sp. JS666 Polaromonas naphthalenivorans CJ2 Polynucleobacter necessarius subsp. asymbioticus QLW-P1DMWA-1 Prochlorococcus marinus str. NATL2A Prochlorococcus marinus str. NATL1A Pseudoalteromonas haloplanktis TAC125 Pseudomonas syringae pv. tomato str. DC3000 Pseudomonas syringae pv. phaseolicola 1448A Pseudomonas syringae pv. syringae B728a Pseudomonas entomophila L48 Pseudomonas fulva 12-X Psychrobacter arcticus 273-4 Psychrobacter cryohalolentis K5 Psychromonas ingrahamii 37 Ralstonia solanacearum GMI1000 Rhizobium etli CFN 42 Rhizobium etli CIAT 652 Rhizobium leguminosarum bv. trifolii WSM1325 Rhodopirellula baltica SH 1 Rhodopseudomonas palustris CGA009 Rhodopseudomonas palustris HaA2 Rhodopseudomonas palustris BisB5 Rickettsia prowazekii str. Madrid E Rickettsia conorii str. Malish 7 Rickettsia typhi str. Wilmington Rickettsia felis URRWXCal2 Rickettsia bellii RML369-C Rickettsia canadensis str. McKiel Rickettsia akari str. Hartford Rickettsia rickettsii str. Iowa Rickettsia africae ESF-5 Rickettsia peacockii str. Rustic Ruegeria pomeroyi DSS-3 Ruegeria sp. TM1040 Saccharophagus degradans 2-40 Salmonella enterica subsp. enterica serovar Paratyphi A str. Shewanella oneidensis MR-1 Shewanella sp. ANA-3 Shewanella amazonensis SB2B Shewanella sp. W3-18-1 Shewanella baltica OS155 Shewanella loihica PV-4 Shewanella sediminis HAW-EB3 Shewanella pealeana ATCC 700345 Shewanella baltica OS195 Shewanella halifaxensis HAW-EB4 Shewanella piezotolerans WP3 Shewanella baltica OS223 Shewanella violacea DSS12 Shigella flexneri 2a str. 301 Shigella boydii Sb227 Shigella boydii CDC 3083-94 Sinorhizobium meliloti 1021 Sinorhizobium medicae WSM419 Sphingobium japonicum UT26S Sphingomonas wittichii RW1 Sphingopyxis alaskensis RB2256 Sulfurihydrogenibium azorense Az-Fu1 Sulfurimonas autotrophica DSM 16294 Synechococcus sp. RCC307 Synechococcus sp. PCC 7002 Syntrophobacter fumaroxidans MPOB Syntrophus aciditrophicus SB Taylorella equigenitalis MCE9 Teredinibacter turnerae T7901 Thermomicrobium roseum DSM 5159 Thermosipho melanesiensis BI429 Thermotoga petrophila RKU-1 Thermotoga sp. RQ2 Thermotoga neapolitana DSM 4359 Thioalkalivibrio sp. K90mix Thiobacillus denitrificans ATCC 25259 Tolumonas auensis DSM 9187 Variovorax paradoxus EPS Verminephrobacter eiseniae EF01-2 Vibrio vulnificus CMCP6 Vibrio vulnificus YJ016 Vibrio splendidus LGP32 Waddlia chondrophila WSU 86-1044 Xanthobacter autotrophicus Py2 Xanthomonas oryzae pv. oryzae KACC10331 Xanthomonas campestris pv. vesicatoria str. 85-10 Xanthomonas oryzae pv. oryzae PXO99A Xenorhabdus bovienii SS-2004 Xylella fastidiosa 9a5c Xylella fastidiosa Temecula1 Xylella fastidiosa M23 Zymomonas mobilis subsp. pomaceae ATCC 29192 Neisseria meningitidis serogroup C Atlantibacter hermannii NBRC 105704 Klebsiella michiganensis KCTC 1686 Chania multitudinisentens RB-25 Veillonella seminalis ACS-216-V-Col6b Veillonella sp. 6_1_27

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0018862	7-Deaza-7-carboxyguanine	7-Cyano-7-carbaguanine	7-cyano-7-deazaguanine synthase	Synthesis	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	338	Human ; Human feces; Human feces; pleural fluid plaque; bal; Pig ; Cattle ; River trout ; Turkey ; Sheep ; Lion ; Chicken ; American dog tick	Unknown
Bacteria/Eubacteria	Aquificae	3
Archaea/Archaea	Euryarchaeota	30
Bacteria/Eubacteria	Firmicutes	73	Human ; Human feces; Cattle
Bacteria/Eubacteria	Bacteroidetes	8	Human ; Human feces
Bacteria/Eubacteria	Chlorobi	10
Bacteria	Proteobacteria	4	Human ; Human feces; Human feces; pleural fluid plaque; bal; Pig ; Cattle ; River trout ; Turkey ; Sheep ; Lion ; Chicken ; American dog tick	Unknown
Bacteria/Eubacteria	Cyanobacteria	29	Human
Archaea/Archaea	Crenarchaeota	5
Bacteria/Eubacteria	Acidobacteria	2
Bacteria/Eubacteria	Spirochaetes	6	Human
Bacteria/Eubacteria	Planctomycetes	1
Bacteria	nah	1
Bacteria/Eubacteria	Actinobacteria	2
Archaea	Euryarchaeota	2
Archaea	Crenarchaeota	1

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C20248

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13344694

PDB ID

Not Available

ChEBI ID

61125

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Wishart DS, Li C, Marcu A, Badran H, Pon A, Budinski Z, Patron J, Lipton D, Cao X, Oler E, Li K, Paccoud M, Hong C, Guo AC, Chan C, Wei W, Ramirez-Gaona M: PathBank: a comprehensive pathway database for model organisms. Nucleic Acids Res. 2020 Jan 8;48(D1):D470-D478. doi: 10.1093/nar/gkz861. [PubMed:31602464 ]
Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 7-Deaza-7-carboxyguanine (MMDBc0031592)

MOL for #<Metabolite:0x00007f2e1c6064f8>

3D MOL for #<Metabolite:0x00007f2e1c6064f8>

3D SDF for #<Metabolite:0x00007f2e1c6064f8>

3D-SDF for #<Metabolite:0x00007f2e1c6064f8>

PDB for #<Metabolite:0x00007f2e1c6064f8>

3D PDB for #<Metabolite:0x00007f2e1c6064f8>

SMILES for #<Metabolite:0x00007f2e1c6064f8>

INCHI for #<Metabolite:0x00007f2e1c6064f8>

Structure for #<Metabolite:0x00007f2e1c6064f8>

3D Structure for #<Metabolite:0x00007f2e1c6064f8>