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Showing metabocard for Cytosine-5-carboxylic acid (HMDB0246202)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:14:17 UTC
Update Date2021-09-26 22:55:06 UTC
HMDB IDHMDB0246202
Secondary Accession NumbersNone
Metabolite Identification
Common NameCytosine-5-carboxylic acid
DescriptionCytosine-5-carboxylic acid, also known as 5-carboxylcytosine or 5CAC nucleoside, belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring. Cytosine-5-carboxylic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on Cytosine-5-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cytosine-5-carboxylic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cytosine-5-carboxylic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246202 (Cytosine-5-carboxylic acid)


  Mrv0541 05031420212D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
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3D MOL for HMDB0246202 (Cytosine-5-carboxylic acid)

HMDB0246202
     RDKit          3D
Cytosine-5-carboxylic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    0.1892    2.1049    0.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.8735    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.5116   -0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -0.7680   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -1.1434   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -1.7027   -0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -1.3930   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.0809    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    0.2681    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.4553    0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -0.7179    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    2.8312    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    1.2395   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -0.6812    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -2.1677   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -0.6293   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8  2  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  7 15  1  0
 11 16  1  0
M  END
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3D SDF for HMDB0246202 (Cytosine-5-carboxylic acid)


  Mrv0541 05031420212D          

 11 11  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246202

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CN=C(O)NC1=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)

> <INCHI_KEY>
BLQMCTXZEMGOJM-UHFFFAOYSA-N

> <FORMULA>
C5H5N3O3

> <MOLECULAR_WEIGHT>
155.1115

> <EXACT_MASS>
155.033091041

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
13.017823479270152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-imino-1,6-dihydropyrimidine-5-carboxylic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.9004705931557778

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.166337984696032

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7563594364079456

> <JCHEM_PKA_STRONGEST_BASIC>
3.1645004746150875

> <JCHEM_POLAR_SURFACE_AREA>
105.77000000000001

> <JCHEM_REFRACTIVITY>
45.0373

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-imino-3H-pyrimidine-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0246202 (Cytosine-5-carboxylic acid)

HMDB0246202
     RDKit          3D
Cytosine-5-carboxylic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    0.1892    2.1049    0.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.8735    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885    0.5116   -0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -0.7680   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -1.1434   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -1.7027   -0.1547 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898   -1.3930   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -0.0809    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    0.2681    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    1.4553    0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -0.7179    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    2.8312    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2311    1.2395   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634   -0.6812    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1704   -2.1677   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -0.6293   -0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8  2  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  7 15  1  0
 11 16  1  0
M  END
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PDB for HMDB0246202 (Cytosine-5-carboxylic acid)

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    6    8                                                  
CONECT    4    2    9   10                                                  
CONECT    5    7    8   11                                                  
CONECT    6    3                                                            
CONECT    7    1    5                                                       
CONECT    8    3    5                                                       
CONECT    9    4                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246202 (Cytosine-5-carboxylic acid)

COMPND    HMDB0246202
HETATM    1  N1  UNL     1       0.189   2.105   0.178  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.196   0.874   0.069  1.00  0.00           C  
HETATM    3  N2  UNL     1      -1.489   0.512  -0.026  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.882  -0.768  -0.139  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.212  -1.143  -0.237  1.00  0.00           O  
HETATM    6  N3  UNL     1      -0.916  -1.703  -0.155  1.00  0.00           N  
HETATM    7  C3  UNL     1       0.390  -1.393  -0.063  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.801  -0.081   0.054  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.212   0.268   0.154  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.599   1.455   0.261  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.182  -0.718   0.135  1.00  0.00           O  
HETATM   12  H1  UNL     1      -0.552   2.831   0.191  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.231   1.239  -0.013  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.963  -0.681   0.257  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.170  -2.168  -0.076  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.898  -0.629  -0.590  1.00  0.00           H  
CONECT    1    2    2   12
CONECT    2    3    8
CONECT    3    4   13
CONECT    4    5    6    6
CONECT    5   14
CONECT    6    7
CONECT    7    8    8   15
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   16
END
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SMILES for HMDB0246202 (Cytosine-5-carboxylic acid)

OC(=O)C1=CN=C(O)NC1=N
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INCHI for HMDB0246202 (Cytosine-5-carboxylic acid)

InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Amino-2-oxopyrimidine-5-carboxylic acidChEBI
5-CarboxylcytosineChEBI
4-Amino-2-oxopyrimidine-5-carboxylateGenerator
Cytosine-5-carboxylateGenerator
5CaC nucleosideHMDB
Cytosine-5-carboxylic acidChEBI
Chemical FormulaC5H5N3O3
Average Molecular Weight155.1115
Monoisotopic Molecular Weight155.033091041
IUPAC Name2-hydroxy-6-imino-1,6-dihydropyrimidine-5-carboxylic acid
Traditional Name2-hydroxy-4-imino-3H-pyrimidine-5-carboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CN=C(O)NC1=N
InChI Identifier
InChI=1S/C5H5N3O3/c6-3-2(4(9)10)1-7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)
InChI KeyBLQMCTXZEMGOJM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidinecarboxylic acids. These are pyrimidines with a structure containing a carboxyl group attached to the pyrimidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidinecarboxylic acids
Alternative Parents
Substituents
  • Hydropyrimidine carboxylic acid derivative
  • Pyrimidine-5-carboxylic acid
  • Hydroxypyrimidine
  • Hydropyrimidine
  • Imidolactam
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.94ALOGPS
logP-0.9ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)3.76ChemAxon
pKa (Strongest Basic)3.16ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area105.77 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity45.04 m³·mol⁻¹ChemAxon
Polarizability13.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.2930932474
DeepCCS[M-H]-127.37830932474
DeepCCS[M-2H]-163.91730932474
DeepCCS[M+Na]+139.24330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cytosine-5-carboxylic acidOC(=O)C1=CN=C(O)NC1=N2811.9Standard polar33892256
Cytosine-5-carboxylic acidOC(=O)C1=CN=C(O)NC1=N1707.8Standard non polar33892256
Cytosine-5-carboxylic acidOC(=O)C1=CN=C(O)NC1=N1629.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Cytosine-5-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN=C(O[Si](C)(C)C)N([Si](C)(C)C)C1=N1878.1Semi standard non polar33892256
Cytosine-5-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN=C(O[Si](C)(C)C)N([Si](C)(C)C)C1=N1940.4Standard non polar33892256
Cytosine-5-carboxylic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C1=CN=C(O[Si](C)(C)C)N([Si](C)(C)C)C1=N2425.3Standard polar33892256
Cytosine-5-carboxylic acid,3TMS,isomer #2C[Si](C)(C)N=C1[NH]C(O[Si](C)(C)C)=NC=C1C(=O)O[Si](C)(C)C1767.5Semi standard non polar33892256
Cytosine-5-carboxylic acid,3TMS,isomer #2C[Si](C)(C)N=C1[NH]C(O[Si](C)(C)C)=NC=C1C(=O)O[Si](C)(C)C1897.7Standard non polar33892256
Cytosine-5-carboxylic acid,3TMS,isomer #2C[Si](C)(C)N=C1[NH]C(O[Si](C)(C)C)=NC=C1C(=O)O[Si](C)(C)C2448.2Standard polar33892256
Cytosine-5-carboxylic acid,3TMS,isomer #3C[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C)=CN=C(O)N1[Si](C)(C)C1852.8Semi standard non polar33892256
Cytosine-5-carboxylic acid,3TMS,isomer #3C[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C)=CN=C(O)N1[Si](C)(C)C1962.9Standard non polar33892256
Cytosine-5-carboxylic acid,3TMS,isomer #3C[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C)=CN=C(O)N1[Si](C)(C)C2252.0Standard polar33892256
Cytosine-5-carboxylic acid,3TMS,isomer #4C[Si](C)(C)N=C1C(C(=O)O)=CN=C(O[Si](C)(C)C)N1[Si](C)(C)C1847.5Semi standard non polar33892256
Cytosine-5-carboxylic acid,3TMS,isomer #4C[Si](C)(C)N=C1C(C(=O)O)=CN=C(O[Si](C)(C)C)N1[Si](C)(C)C2018.3Standard non polar33892256
Cytosine-5-carboxylic acid,3TMS,isomer #4C[Si](C)(C)N=C1C(C(=O)O)=CN=C(O[Si](C)(C)C)N1[Si](C)(C)C2350.5Standard polar33892256
Cytosine-5-carboxylic acid,4TMS,isomer #1C[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C)=CN=C(O[Si](C)(C)C)N1[Si](C)(C)C1922.0Semi standard non polar33892256
Cytosine-5-carboxylic acid,4TMS,isomer #1C[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C)=CN=C(O[Si](C)(C)C)N1[Si](C)(C)C2015.6Standard non polar33892256
Cytosine-5-carboxylic acid,4TMS,isomer #1C[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C)=CN=C(O[Si](C)(C)C)N1[Si](C)(C)C2191.3Standard polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=N2477.7Semi standard non polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=N2593.1Standard non polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C1=CN=C(O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=N2608.2Standard polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(O[Si](C)(C)C(C)(C)C)=NC=C1C(=O)O[Si](C)(C)C(C)(C)C2371.2Semi standard non polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(O[Si](C)(C)C(C)(C)C)=NC=C1C(=O)O[Si](C)(C)C(C)(C)C2504.8Standard non polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C1[NH]C(O[Si](C)(C)C(C)(C)C)=NC=C1C(=O)O[Si](C)(C)C(C)(C)C2659.3Standard polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C(C)(C)C)=CN=C(O)N1[Si](C)(C)C(C)(C)C2511.3Semi standard non polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C(C)(C)C)=CN=C(O)N1[Si](C)(C)C(C)(C)C2535.6Standard non polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C(C)(C)C)=CN=C(O)N1[Si](C)(C)C(C)(C)C2535.1Standard polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1C(C(=O)O)=CN=C(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2515.4Semi standard non polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1C(C(=O)O)=CN=C(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2655.4Standard non polar33892256
Cytosine-5-carboxylic acid,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C1C(C(=O)O)=CN=C(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2558.4Standard polar33892256
Cytosine-5-carboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C(C)(C)C)=CN=C(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2667.6Semi standard non polar33892256
Cytosine-5-carboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C(C)(C)C)=CN=C(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2745.8Standard non polar33892256
Cytosine-5-carboxylic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N=C1C(C(=O)O[Si](C)(C)C(C)(C)C)=CN=C(O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C2590.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bti-2900000000-488117d1b5cf488d90a62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TBDMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TBDMS_2_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TBDMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TBDMS_2_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cytosine-5-carboxylic acid GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytosine-5-carboxylic acid 10V, Positive-QTOFsplash10-0a4i-0900000000-8aa2a6b7f1a6dd855d802021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytosine-5-carboxylic acid 20V, Positive-QTOFsplash10-000i-0900000000-b2dd955001c23a9f886a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytosine-5-carboxylic acid 40V, Positive-QTOFsplash10-0gbc-9000000000-cbea4c3989b07f2f44382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytosine-5-carboxylic acid 10V, Negative-QTOFsplash10-03di-1900000000-7d1b54d5d22472144dfa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytosine-5-carboxylic acid 20V, Negative-QTOFsplash10-02tc-9200000000-3eb2b7c75df1276660e42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cytosine-5-carboxylic acid 40V, Negative-QTOFsplash10-0006-9000000000-9acdaca29fd5f5d5f8f02021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID69641
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77213
PDB IDNot Available
ChEBI ID76793
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]