MiMeDB: Showing metabocard for 8-Hydroxydeoxyguanosine 5'-triphosphate (MMDBc0030125)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:54:53 UTC

Update Date

2022-08-31 17:39:54 UTC

Metabolite ID

MMDBc0030125

Metabolite Identification

Common Name

8-Hydroxydeoxyguanosine 5'-triphosphate

Description

8-hydroxydeoxyguanosine 5'-triphosphate (8-hydroxy-dGTP) is a member of the chemical class known as Purine 2'-deoxyribonucleoside Triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking an hydroxyl group at position 2. Hydroxylated nucleotides can appear in DNA that has been oxidatively damaged. Escherichia coli Orf135 protein is thought to be an enzyme that efficiently hydrolyzes oxidatively damaged nucleotides such as 2-hydroxy-dATP, 8-hydroxy-dGTP and 5-hydroxy-CTP, in addition to 5-methyl-dCTP, dCTP and CTP, thus preventing mutations in cells caused by unfavorable base pairing. [PMID:21553121 ]

Structure

MOL SDF PDB SMILES InChI

Structure #1
  Mrv0541 02241207072D          

 32 34  0  0  0  0            999 V2000
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2972    6.5267    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8268    5.4871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2576    5.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    3.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    5.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    4.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    4.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    5.7421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    3.8298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    4.7859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  1  0  0  0  0
 21 30  2  0  0  0  0
 22 31  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 32  2  0  0  0  0
 26 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  CHG  4  17  -1  18  -1  19  -1  20  -1
M  END

Structure #1
  Mrv0541 02241207072D          

 32 34  0  0  0  0            999 V2000
   -1.1831    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1831    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    2.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2972    6.5267    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8268    5.4871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2576    5.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    3.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1338    4.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    3.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088    5.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7873    4.9574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733    4.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    5.7421    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    3.8298    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    4.7859    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 19 30  1  0  0  0  0
 20 30  1  0  0  0  0
 21 30  2  0  0  0  0
 22 31  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 32  2  0  0  0  0
 26 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  CHG  4  17  -1  18  -1  19  -1  20  -1
M  END
> <DATABASE_ID>
MMDBc0030125

> <DATABASE_NAME>
MIME

> <SMILES>
OC1CC(OC1COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)N1C([O-])=NC2=C1NC(=N)N=C2[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-4

> <INCHI_KEY>
BUZOGVVQWCXXDP-UHFFFAOYSA-J

> <FORMULA>
C10H12N5O14P3

> <MOLECULAR_WEIGHT>
519.1487

> <EXACT_MASS>
518.959359653

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
38.14964280190004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-2-imino-3,9-dihydro-2H-purine-6,8-bis(olate)

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-2.237291048236113

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.49315573462175

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952652550107865

> <JCHEM_PKA_STRONGEST_BASIC>
5.3642930132014355

> <JCHEM_POLAR_SURFACE_AREA>
307.12000000000006

> <JCHEM_REFRACTIVITY>
126.62159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-{4-hydroxy-5-[({hydroxy[hydroxy(phosphonatooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl}-2-imino-3H-purine-6,8-bis(olate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.208   1.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268   5.364   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.208   3.424   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744   3.899   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.198   0.237   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.530   0.237   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.268  -0.057   0.000  0.00  0.00           N+0
HETATM   16  O   UNK     0      -3.454   4.329   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.530  -4.383   0.000  0.00  0.00           O-1
HETATM   18  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0       6.155  12.183   0.000  0.00  0.00           O-1
HETATM   20  O   UNK     0       7.143  10.243   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       4.214  11.194   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.179   6.673   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.250   7.625   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.017   7.427   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.376  10.440   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.239   5.684   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.161   2.654   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.203   9.254   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.190   8.614   0.000  0.00  0.00           O+0
HETATM   30  P   UNK     0       5.679  10.719   0.000  0.00  0.00           P+0
HETATM   31  P   UNK     0       1.714   7.149   0.000  0.00  0.00           P+0
HETATM   32  P   UNK     0       3.697   8.934   0.000  0.00  0.00           P+0
CONECT    1    3    5                                                       
CONECT    2    4   26                                                       
CONECT    3    1    4   16                                                  
CONECT    4    2    3   27                                                  
CONECT    5    1   15   27                                                  
CONECT    6    7    8   12                                                  
CONECT    7    6   13   15                                                  
CONECT    8    6   14   17                                                  
CONECT    9   11   13   14                                                  
CONECT   10   12   15   18                                                  
CONECT   11    9                                                            
CONECT   12    6   10                                                       
CONECT   13    7    9                                                       
CONECT   14    8    9                                                       
CONECT   15    5    7   10                                                  
CONECT   16    3                                                            
CONECT   17    8                                                            
CONECT   18   10                                                            
CONECT   19   30                                                            
CONECT   20   30                                                            
CONECT   21   30                                                            
CONECT   22   31                                                            
CONECT   23   31                                                            
CONECT   24   32                                                            
CONECT   25   32                                                            
CONECT   26    2   31                                                       
CONECT   27    4    5                                                       
CONECT   28   30   32                                                       
CONECT   29   31   32                                                       
CONECT   30   19   20   21   28                                             
CONECT   31   22   23   26   29                                             
CONECT   32   24   25   28   29                                             
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

Synonyms

Value	Source
8-Hydroxydeoxyguanosine 5'-triphosphoric acid	Generator
9-[4-Hydroxy-5-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-2-imino-3,9-dihydro-2H-purine-6,8-bis(olic acid)	Generator

Molecular Formula

C₁₀H₁₂N₅O₁₄P₃

Average Mass

519.1487

Monoisotopic Mass

518.959359653

IUPAC Name

9-[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-2-imino-3,9-dihydro-2H-purine-6,8-bis(olate)

Traditional Name

9-{4-hydroxy-5-[({hydroxy[hydroxy(phosphonatooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl}-2-imino-3H-purine-6,8-bis(olate)

CAS Registry Number

Not Available

SMILES

OC1CC(OC1COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)N1C([O-])=NC2=C1NC(=N)N=C2[O-]

InChI Identifier

InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-4

InChI Key

BUZOGVVQWCXXDP-UHFFFAOYSA-J

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside triphosphates. These are purine nucleotides with triphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine 2'-deoxyribonucleoside triphosphates

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside triphosphate
6-oxopurine
Hypoxanthine
Purinone
Imidazopyrimidine
Purine
Aminopyrimidine
Pyrimidone
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Heteroaromatic compound
Azole
Imidazole
Vinylogous amide
Tetrahydrofuran
Secondary alcohol
Urea
Azacycle
Oxacycle
Organoheterocyclic compound
Alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Organic nitrogen compound
Amine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a purine-related compound (CPD0-1905 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	10.7 g/L	ALOGPS
logP	-0.75	ALOGPS
logP	-2.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	0.9	ChemAxon
pKa (Strongest Basic)	5.36	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	307.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.62 m³·mol⁻¹	ChemAxon
Polarizability	38.15 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0100090000-4e2d94b1c5ffc51d526e	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uki-1001790000-c45449fc4bb87a6ad0c0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fmi-4950020000-ea527b1b10fda9ea8f65	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-a4f10fd804f9d4faaddb	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-5100090000-da8269f836220a8f7da5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9400000000-9321064ffc4ec1a09714	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum

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

Metabolic Reactions

Not Available

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	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201462

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van der Werf MJ, Overkamp KM, Muilwijk B, Coulier L, Hankemeier T: Microbial metabolomics: toward a platform with full metabolome coverage. Anal Biochem. 2007 Nov 1;370(1):17-25. doi: 10.1016/j.ab.2007.07.022. Epub 2007 Aug 1. [PubMed:17765195 ]
Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]
Kawasaki K, Yoneyama M, Murata-Kamiya N, Harashima H, Kojima C, Ito Y, Kamiya H, Mishima M: (1)H, (1)(3)C and (1)(5)N NMR assignments of the Escherichia coli Orf135 protein. Biomol NMR Assign. 2012 Apr;6(1):1-4. doi: 10.1007/s12104-011-9312-7. Epub 2011 May 7. [PubMed:21553121 ]

Showing metabocard for 8-Hydroxydeoxyguanosine 5'-triphosphate (MMDBc0030125)

MOL for #<Metabolite:0x00007f46ccb93218>

3D MOL for #<Metabolite:0x00007f46ccb93218>

3D SDF for #<Metabolite:0x00007f46ccb93218>

3D-SDF for #<Metabolite:0x00007f46ccb93218>

PDB for #<Metabolite:0x00007f46ccb93218>

3D PDB for #<Metabolite:0x00007f46ccb93218>

SMILES for #<Metabolite:0x00007f46ccb93218>

INCHI for #<Metabolite:0x00007f46ccb93218>

Structure for #<Metabolite:0x00007f46ccb93218>

3D Structure for #<Metabolite:0x00007f46ccb93218>