MiMeDB: Showing metabocard for 5-Methyldeoxycytidine triphosphate (MMDBc0031696)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:44:46 UTC

Update Date

2022-08-31 18:23:33 UTC

Metabolite ID

MMDBc0031696

Metabolite Identification

Common Name

5-Methyldeoxycytidine triphosphate

Description

5-methyldeoxycytidine triphosphate is a member of the chemical class known as Pyrimidine 2'-deoxyribonucleoside Triphosphates. These are pyrimidine nucleotides with a triphosphate group linked to the ribose moiety lacking an hydroxyl group at position 2. This is a methylated form of dCTP. Methylation of nucleotides and nucleosides can occur spontaneously through the action of alkylating reagents.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08091208222D          

 32 33  0  0  0  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    5.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    4.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    5.2459    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    4.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
  8 13  1  6  0  0  0
 13 10  1  0  0  0  0
  6 14  1  1  0  0  0
 15 10  1  0  0  0  0
 23  4  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  2  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
  6 30  1  6  0  0  0
  7 31  1  1  0  0  0
  8 32  1  1  0  0  0
M  END


  Mrv0541 08091208222D          

 32 33  0  0  0  0            999 V2000
   -0.6110   -1.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7604   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5450   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -1.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    0.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274    5.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977    4.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755    3.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9854    2.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    4.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4936    4.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8581    4.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5151    3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    5.2459    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    4.1840    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    2.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0949    1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  6  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  3  1  0  0  0  0
  8 13  1  6  0  0  0
 13 10  1  0  0  0  0
  6 14  1  1  0  0  0
 15 10  1  0  0  0  0
 23  4  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 27 16  1  0  0  0  0
 27 17  1  0  0  0  0
 27 18  2  0  0  0  0
 27 25  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 21  1  0  0  0  0
 29 22  2  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
  6 30  1  6  0  0  0
  7 31  1  1  0  0  0
  8 32  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031696

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(C)C(=N)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
NGYHUCPPLJOZIX-XLPZGREQSA-N

> <FORMULA>
C10H18N3O13P3

> <MOLECULAR_WEIGHT>
481.1835

> <EXACT_MASS>
481.005247213

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00722072122713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(2-hydroxy-4-imino-5-methyl-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-3.025940492836777

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5103193782147115

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8886328552462981

> <JCHEM_PKA_STRONGEST_BASIC>
2.2650309246187565

> <JCHEM_POLAR_SURFACE_AREA>
248.95999999999995

> <JCHEM_REFRACTIVITY>
101.42239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   28  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   29  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6    8                                                       
CONECT    3    5   13                                                       
CONECT    4    7   23                                                       
CONECT    5    1    3    9                                                  
CONECT    6    2    7   14   30                                             
CONECT    7    4    6   24   31                                             
CONECT    8    2   13   24   32                                             
CONECT    9    5   11   12                                                  
CONECT   10   12   13   15                                                  
CONECT   11    9                                                            
CONECT   12    9   10                                                       
CONECT   13    3    8   10                                                  
CONECT   14    6                                                            
CONECT   15   10                                                            
CONECT   16   27                                                            
CONECT   17   27                                                            
CONECT   18   27                                                            
CONECT   19   28                                                            
CONECT   20   28                                                            
CONECT   21   29                                                            
CONECT   22   29                                                            
CONECT   23    4   28                                                       
CONECT   24    7    8                                                       
CONECT   25   27   29                                                       
CONECT   26   28   29                                                       
CONECT   27   16   17   18   25                                             
CONECT   28   19   20   23   26                                             
CONECT   29   21   22   25   26                                             
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    8                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

Synonyms

Value	Source
2'-DEOXY-5-methylcytidine 5'-(tetrahydrogen triphosphATE)	ChEBI
5-Methyl deoxycytidine-5'-triphosphate	ChEBI
5-Methyl deoxycytidine-triphosphate	ChEBI
5-Methyl-2'-deoxycytidine 5'-triphosphate	ChEBI
2'-DEOXY-5-methylcytidine 5'-(tetrahydrogen triphosphoric acid)	Generator
5-Methyl deoxycytidine-5'-triphosphoric acid	Generator
5-Methyl deoxycytidine-triphosphoric acid	Generator
5-Methyl-2'-deoxycytidine 5'-triphosphoric acid	Generator
5-Methyldeoxycytidine triphosphoric acid	Generator
5-Methyldeoxycytidine triphosphate	ChEBI

Molecular Formula

C₁₀H₁₈N₃O₁₃P₃

Average Mass

481.1835

Monoisotopic Mass

481.005247213

IUPAC Name

{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(2-hydroxy-4-imino-5-methyl-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

Traditional Name

[hydroxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(2-hydroxy-4-imino-5-methylpyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphoryl]oxyphosphonic acid

CAS Registry Number

22003-12-9

SMILES

[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(C)C(=N)N=C1O

InChI Identifier

InChI=1S/C10H18N3O13P3/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,14H,2,4H2,1H3,(H,19,20)(H,21,22)(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

InChI Key

NGYHUCPPLJOZIX-XLPZGREQSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine deoxyribonucleotides

Direct Parent

Pyrimidine 2'-deoxyribonucleoside triphosphates

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside triphosphate
Aminopyrimidine
Pyrimidone
Monoalkyl phosphate
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Imidolactam
Alkyl phosphate
Heteroaromatic compound
Tetrahydrofuran
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary amine
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

2'-deoxycytidine phosphate (CHEBI:61766 )
pyrimidine 2'-deoxyribonucleoside 5'-triphosphate (CHEBI:61766 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	8.07 g/L	ALOGPS
logP	-0.8	ALOGPS
logP	-3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	0.89	ChemAxon
pKa (Strongest Basic)	2.27	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	248.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	101.42 m³·mol⁻¹	ChemAxon
Polarizability	37.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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_5_5) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-3581080fe7023f8ef5c5	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-2901000000-84e05e845336e7385f21	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-2900000000-92cc6984f0b35bff5fab	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-0210900000-064fad5354f4cd7aa55b	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-057i-9740100000-28e13409cfe3a6afe6fe	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9610000000-23d21be03a2a7ceed4af	2015-09-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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

Exposure Sources

Other Exposures

Source Type	Activity	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

161376

PDB ID

Not Available

ChEBI ID

61766

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 ]

Showing metabocard for 5-Methyldeoxycytidine triphosphate (MMDBc0031696)

MOL for #<Metabolite:0x00007fca3828a550>

3D MOL for #<Metabolite:0x00007fca3828a550>

3D SDF for #<Metabolite:0x00007fca3828a550>

3D-SDF for #<Metabolite:0x00007fca3828a550>

PDB for #<Metabolite:0x00007fca3828a550>

3D PDB for #<Metabolite:0x00007fca3828a550>

SMILES for #<Metabolite:0x00007fca3828a550>

INCHI for #<Metabolite:0x00007fca3828a550>

Structure for #<Metabolite:0x00007fca3828a550>

3D Structure for #<Metabolite:0x00007fca3828a550>