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Showing metabocard for N-Carbamoylsarcosine (HMDB0012265)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-04-06 16:22:00 UTC
Update Date2023-02-21 17:17:47 UTC
HMDB IDHMDB0012265
Secondary Accession Numbers
  • HMDB12265
Metabolite Identification
Common NameN-Carbamoylsarcosine
DescriptionN-Carbamoylsarcosine is an intermediate in arginine and proline metabolism. It is also involved in a metabolic pathway for the degradation of creatinine. In this pathway, creatinine is not hydrolyzed back to creatine. Instead, it is deaminated to N-methylhydantoin, releasing an amonia molecule, by the action of creatinine deaminase (also known as creatinine iminohydrolase). N-methylhydantoin is then hydrolyzed to N-carbamoylsarcosine, by the action of N-methylhydantoin amidohydrolase, at the expense of one ATP molecule. N-carbamoylsarcosine is deaminated further to sarcosine by N-carbamoylsarcosine amidohydrolase, releasing a second ammonia molecule. In the last step of this pathway, sarcosine is hydrolyzed to glycine and formaldehyde, by either sarcosine dehydrogenase or sarcosine oxidase.
Structure
Data?1676999867
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012265 (N-Carbamoylsarcosine)


  Mrv0541 02241203542D          

  9  8  0  0  0  0            999 V2000
   10.1574   -8.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3948   -7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2198   -7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3949   -8.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9781   -9.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824   -8.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323   -8.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323   -6.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187   -8.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for HMDB0012265 (N-Carbamoylsarcosine)

HMDB0012265
     RDKit          3D
N-Carbamoylsarcosine
 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.0478   -1.2756   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -0.3389    0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    0.0045    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    0.7747    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.0884    1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    1.1844   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.2715    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    0.4669    1.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.6842   -1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -0.8657   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -2.2453   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -1.5300   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -0.9783    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    0.5358    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    0.8864   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    0.1621    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    1.1749   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  3
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0012265 (N-Carbamoylsarcosine)


  Mrv0541 02241203542D          

  9  8  0  0  0  0            999 V2000
   10.1574   -8.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3948   -7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2198   -7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3949   -8.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9781   -9.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824   -8.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323   -8.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6323   -6.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187   -8.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012265

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(CC(O)=O)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)

> <INCHI_KEY>
SREKYKXYSQMOIB-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
11.783793945558111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(C-hydroxycarbonimidoyl)(methyl)amino]acetic acid

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-2.11564067670224

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.055000728018713

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.641011177271759

> <JCHEM_PKA_STRONGEST_BASIC>
9.380130747777295

> <JCHEM_POLAR_SURFACE_AREA>
84.62000000000002

> <JCHEM_REFRACTIVITY>
40.3552

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[C-hydroxycarbonimidoyl(methyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0012265 (N-Carbamoylsarcosine)

HMDB0012265
     RDKit          3D
N-Carbamoylsarcosine
 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.0478   -1.2756   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2951   -0.3389    0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    0.0045    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128    0.7747    0.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.0884    1.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    1.1844   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.2715    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194    0.4669    1.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.6842   -1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -0.8657   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -2.2453   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -1.5300   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027   -0.9783    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    0.5358    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    0.8864   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7952    0.1621    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    1.1749   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  3
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  6 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0012265 (N-Carbamoylsarcosine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      18.960 -15.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.270 -14.052   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.810 -14.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.270 -16.720   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      20.492 -18.049   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      20.500 -15.386   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      23.580 -15.386   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      23.580 -12.718   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      22.808 -16.725   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6    3                                                       
CONECT    3    2    7    8                                                  
CONECT    4    6    5    9                                                  
CONECT    5    4                                                            
CONECT    6    1    2    4                                                  
CONECT    7    3                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0012265 (N-Carbamoylsarcosine)

COMPND    HMDB0012265
HETATM    1  C1  UNL     1      -0.048  -1.276  -1.001  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.295  -0.339   0.074  1.00  0.00           N  
HETATM    3  C2  UNL     1       0.687   0.004   1.077  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.813   0.775   0.554  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.735   1.088   1.355  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.936   1.184  -0.754  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.567   0.271   0.134  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.219   0.467   1.220  1.00  0.00           N  
HETATM    9  O3  UNL     1      -2.144   0.684  -1.053  1.00  0.00           O  
HETATM   10  H1  UNL     1      -0.474  -0.866  -1.941  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.595  -2.245  -0.827  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.043  -1.530  -1.114  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.003  -0.978   1.517  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.195   0.536   1.917  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.314   0.886  -1.493  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.795   0.162   2.106  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.588   1.175  -1.771  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    7
CONECT    3    4   13   14
CONECT    4    5    5    6
CONECT    6   15
CONECT    7    8    8    9
CONECT    8   16
CONECT    9   17
END
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SMILES for HMDB0012265 (N-Carbamoylsarcosine)

CN(CC(O)=O)C(O)=N
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INCHI for HMDB0012265 (N-Carbamoylsarcosine)

InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Carbamoyl sarcosineHMDB
Carbamoyl-sarcosineHMDB
CMSHMDB
[Carbamoyl(methyl)amino]acetic acidHMDB
Chemical FormulaC4H8N2O3
Average Molecular Weight132.1179
Monoisotopic Molecular Weight132.053492132
IUPAC Name2-[(C-hydroxycarbonimidoyl)(methyl)amino]acetic acid
Traditional Name[C-hydroxycarbonimidoyl(methyl)amino]acetic acid
CAS Registry NumberNot Available
SMILES
CN(CC(O)=O)C(O)=N
InChI Identifier
InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)
InChI KeySREKYKXYSQMOIB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Urea
  • Carbonic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Water Solubility3.83 g/LALOGPS
logP-1.2ALOGPS
logP-2.1ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)2.64ChemAxon
pKa (Strongest Basic)9.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area84.62 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.36 m³·mol⁻¹ChemAxon
Polarizability11.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.98731661259
DarkChem[M-H]-121.12531661259
DeepCCS[M+H]+126.04630932474
DeepCCS[M-H]-123.91730932474
DeepCCS[M-2H]-160.33730932474
DeepCCS[M+Na]+134.95730932474
AllCCS[M+H]+131.232859911
AllCCS[M+H-H2O]+127.132859911
AllCCS[M+NH4]+135.032859911
AllCCS[M+Na]+136.132859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-127.732859911
AllCCS[M+HCOO]-130.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-CarbamoylsarcosineCN(CC(O)=O)C(O)=N2437.4Standard polar33892256
N-CarbamoylsarcosineCN(CC(O)=O)C(O)=N1384.8Standard non polar33892256
N-CarbamoylsarcosineCN(CC(O)=O)C(O)=N1605.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Carbamoylsarcosine,1TMS,isomer #1CN(CC(=O)O[Si](C)(C)C)C(=N)O1546.8Semi standard non polar33892256
N-Carbamoylsarcosine,1TMS,isomer #2CN(CC(=O)O)C(=N)O[Si](C)(C)C1535.8Semi standard non polar33892256
N-Carbamoylsarcosine,1TMS,isomer #3CN(CC(=O)O)C(O)=N[Si](C)(C)C1553.7Semi standard non polar33892256
N-Carbamoylsarcosine,2TMS,isomer #1CN(CC(=O)O[Si](C)(C)C)C(=N)O[Si](C)(C)C1533.6Semi standard non polar33892256
N-Carbamoylsarcosine,2TMS,isomer #2CN(CC(=O)O[Si](C)(C)C)C(O)=N[Si](C)(C)C1629.8Semi standard non polar33892256
N-Carbamoylsarcosine,2TMS,isomer #3CN(CC(=O)O)C(=N[Si](C)(C)C)O[Si](C)(C)C1521.4Semi standard non polar33892256
N-Carbamoylsarcosine,3TMS,isomer #1CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C1532.2Semi standard non polar33892256
N-Carbamoylsarcosine,3TMS,isomer #1CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C1478.0Standard non polar33892256
N-Carbamoylsarcosine,3TMS,isomer #1CN(CC(=O)O[Si](C)(C)C)C(=N[Si](C)(C)C)O[Si](C)(C)C1797.2Standard polar33892256
N-Carbamoylsarcosine,1TBDMS,isomer #1CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)O1783.6Semi standard non polar33892256
N-Carbamoylsarcosine,1TBDMS,isomer #2CN(CC(=O)O)C(=N)O[Si](C)(C)C(C)(C)C1780.6Semi standard non polar33892256
N-Carbamoylsarcosine,1TBDMS,isomer #3CN(CC(=O)O)C(O)=N[Si](C)(C)C(C)(C)C1751.2Semi standard non polar33892256
N-Carbamoylsarcosine,2TBDMS,isomer #1CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N)O[Si](C)(C)C(C)(C)C2000.1Semi standard non polar33892256
N-Carbamoylsarcosine,2TBDMS,isomer #2CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(O)=N[Si](C)(C)C(C)(C)C2040.3Semi standard non polar33892256
N-Carbamoylsarcosine,2TBDMS,isomer #3CN(CC(=O)O)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1966.9Semi standard non polar33892256
N-Carbamoylsarcosine,3TBDMS,isomer #1CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2143.6Semi standard non polar33892256
N-Carbamoylsarcosine,3TBDMS,isomer #1CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2048.4Standard non polar33892256
N-Carbamoylsarcosine,3TBDMS,isomer #1CN(CC(=O)O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2123.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Carbamoylsarcosine GC-MS (2 TMS) - 70eV, Positivesplash10-059l-9420000000-26d7547dadb70ab4fc082017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Carbamoylsarcosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-f7eef7f30a71b2437a212017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Carbamoylsarcosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Carbamoylsarcosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 10V, Positive-QTOFsplash10-001i-4900000000-828e01495f55c3ba61122015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 20V, Positive-QTOFsplash10-006x-9100000000-d5aaf1e2016e0db5e1ef2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 40V, Positive-QTOFsplash10-00di-9000000000-7b8ae0e68a69def648302015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 10V, Negative-QTOFsplash10-001c-9300000000-64fe3175ab61247e7c9c2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 20V, Negative-QTOFsplash10-000l-9100000000-3ef98ae24f347887d27a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 40V, Negative-QTOFsplash10-0006-9000000000-116ba20e6e0fcf01e7db2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 10V, Negative-QTOFsplash10-000i-9000000000-df2ca252dc264c27f09e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 20V, Negative-QTOFsplash10-000i-9000000000-87f7d4792f3b20ebdd542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 40V, Negative-QTOFsplash10-006x-9000000000-1e503e67b415a9fae1b02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 10V, Positive-QTOFsplash10-000f-9100000000-20d310b987c7d3c62e722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 20V, Positive-QTOFsplash10-0076-9000000000-7debac7e5b881e478ecc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Carbamoylsarcosine 40V, Positive-QTOFsplash10-0006-9000000000-a06e49ac0ea6780c12d12021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Feces
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028903
KNApSAcK IDNot Available
Chemspider ID388495
KEGG Compound IDC01043
BioCyc IDCARBAMOYL-SARCOSINE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439375
PDB IDNot Available
ChEBI ID15737
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. Jiang S, Sun X, Zhang S: The ycaC-related protein from the amphioxus Branchiostoma belcheri (BbycaCR) interacts with creatine kinase. FEBS J. 2008 Sep;275(18):4597-605. doi: 10.1111/j.1742-4658.2008.06602.x. Epub 2008 Aug 11. [PubMed:18699781 ]
  2. Wang WC, Hsu WH, Chien FT, Chen CY: Crystal structure and site-directed mutagenesis studies of N-carbamoyl-D-amino-acid amidohydrolase from Agrobacterium radiobacter reveals a homotetramer and insight into a catalytic cleft. J Mol Biol. 2001 Feb 16;306(2):251-61. [PubMed:11237598 ]
  3. Lemaitre N, Callebaut I, Frenois F, Jarlier V, Sougakoff W: Study of the structure-activity relationships for the pyrazinamidase (PncA) from Mycobacterium tuberculosis. Biochem J. 2001 Feb 1;353(Pt 3):453-8. [PubMed:11171040 ]
  4. Kim JM, Shimizu S, Yamada H: Purification and characterization of a novel enzyme, N-carbamoylsarcosine amidohydrolase, from Pseudomonas putida 77. J Biol Chem. 1986 Sep 5;261(25):11832-9. [PubMed:3745168 ]
  5. Parsons JF, Calabrese K, Eisenstein E, Ladner JE: Structure and mechanism of Pseudomonas aeruginosa PhzD, an isochorismatase from the phenazine biosynthetic pathway. Biochemistry. 2003 May 20;42(19):5684-93. [PubMed:12741825 ]
  6. Zajc A, Romao MJ, Turk B, Huber R: Crystallographic and fluorescence studies of ligand binding to N-carbamoylsarcosine amidohydrolase from Arthrobacter sp. J Mol Biol. 1996 Oct 25;263(2):269-83. [PubMed:8913306 ]
  7. Kim JM, Shimizu S, Yamada H: Amidohydrolysis of N-methylhydantoin coupled with ATP hydrolysis. Biochem Biophys Res Commun. 1987 Feb 13;142(3):1006-12. [PubMed:3827889 ]
  8. Romao MJ, Turk D, Gomis-Ruth FX, Huber R, Schumacher G, Mollering H, Russmann L: Crystal structure analysis, refinement and enzymatic reaction mechanism of N-carbamoylsarcosine amidohydrolase from Arthrobacter sp. at 2.0 A resolution. J Mol Biol. 1992 Aug 20;226(4):1111-30. [PubMed:1381445 ]
  9. Ogawa J, Nirdnoy W, Tabata M, Yamada H, Shimizu S: A new enzymatic method for the measurement of creatinine involving a novel ATP-dependent enzyme, N-methylhydantoin amidohydrolase. Biosci Biotechnol Biochem. 1995 Dec;59(12):2292-4. [PubMed:8611752 ]
  10. Hermann M, Knerr HJ, Mai N, Gross A, Kaltwasser H: Creatinine and N-methylhydantoin degradation in two newly isolated Clostridium species. Arch Microbiol. 1992;157(5):395-401. [PubMed:1510564 ]
  11. Luo HB, Zheng H, Zimmerman MD, Chruszcz M, Skarina T, Egorova O, Savchenko A, Edwards AM, Minor W: Crystal structure and molecular modeling study of N-carbamoylsarcosine amidase Ta0454 from Thermoplasma acidophilum. J Struct Biol. 2010 Mar;169(3):304-11. doi: 10.1016/j.jsb.2009.11.008. Epub 2009 Nov 20. [PubMed:19932181 ]
  12. Ogawa J, Shimizu S, Yamada H: N-carbamoyl-D-amino acid amidohydrolase from Comamonas sp. E222c purification and characterization. Eur J Biochem. 1993 Mar 15;212(3):685-91. [PubMed:8462543 ]
  13. Caruthers J, Zucker F, Worthey E, Myler PJ, Buckner F, Van Voorhuis W, Mehlin C, Boni E, Feist T, Luft J, Gulde S, Lauricella A, Kaluzhniy O, Anderson L, Le Trong I, Holmes MA, Earnest T, Soltis M, Hodgson KO, Hol WG, Merritt EA: Crystal structures and proposed structural/functional classification of three protozoan proteins from the isochorismatase superfamily. Protein Sci. 2005 Nov;14(11):2887-94. Epub 2005 Sep 30. [PubMed:16199669 ]
  14. Shimizu S, Kim JM, Yamada H: Microbial enzymes for creatinine assay: a review. Clin Chim Acta. 1989 Dec 15;185(3):241-52. [PubMed:2695273 ]