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Showing metabocard for Carbamoyl phosphate (HMDB0001096)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:26 UTC
HMDB IDHMDB0001096
Secondary Accession Numbers
  • HMDB01096
Metabolite Identification
Common NameCarbamoyl phosphate
DescriptionCarbamoyl phosphate, also known as carbamoyl-p or phosphate, carbamyl, belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof. Carbamoyl phosphate is a moderately acidic compound (based on its pKa). Carbamoyl phosphate exists in all living species, ranging from bacteria to humans. Within humans, carbamoyl phosphate participates in a number of enzymatic reactions. In particular, carbamoyl phosphate can be biosynthesized from L-glutamine and hydrogen carbonate through the action of the enzyme cad protein. In addition, carbamoyl phosphate can be converted into ureidosuccinic acid through the action of the enzyme cad protein. Its enzymatic counterpart, carbamoyl phosphate synthetase I (CPS I), interacts with a class of molecules called sirtuins, NAD dependent protein deacetylases, and ATP to form carbamoyl phosphate. It is produced from bicarbonate, ammonia (derived from amino acids), and phosphate (from ATP). In humans, carbamoyl phosphate is involved in the metabolic disorder called the beta-ureidopropionase deficiency pathway. Outside of the human body, Carbamoyl phosphate has been detected, but not quantified in, several different foods, such as cucurbita, peanuts, common oregano, figs, and chinese water chestnuts. This could make carbamoyl phosphate a potential biomarker for the consumption of these foods. Carbamoyl phosphate is a potentially toxic compound. CP then enters the urea cycle in which it reacts with ornithine (a process catalyzed by the enzyme ornithine transcarbamylase) to form citrulline. A defect in the CPS I enzyme, and a subsequent deficiency in the production of carbamoyl phosphate has been linked to hyper-ammonemia in humans. In land-dwelling animals, it is an intermediary metabolite in nitrogen disposal through the urea cycle and the synthesis of pyrimidines. Carbamoyl phosphate is an anion of biochemical significance.
Structure
Data?1676999726
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001096 (Carbamoyl phosphate)


  Mrv1652306302020592D          

  8  7  0  0  0  0            999 V2000
 9995.9490 9996.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6644 9995.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3777 9996.0400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0993 9995.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9654 9996.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7900 9996.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2356 9995.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9475 9996.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
M  END
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3D MOL for HMDB0001096 (Carbamoyl phosphate)

HMDB0001096
     RDKit          3D
Carbamoyl phosphate
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.7027    0.0546   -0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.3200   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -1.5107   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    0.6219   -0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    0.1957   -0.0310 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9513    0.0947   -1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -1.2551    0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    1.4885    0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.6741   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    1.0371   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.6232    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    1.8905    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  7 11  1  0
  8 12  1  0
M  END
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3D SDF for HMDB0001096 (Carbamoyl phosphate)


  Mrv1652306302020592D          

  8  7  0  0  0  0            999 V2000
 9995.9490 9996.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6644 9995.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3777 9996.0400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0993 9995.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9654 9996.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7900 9996.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2356 9995.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9475 9996.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001096

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)

> <INCHI_KEY>
FFQKYPRQEYGKAF-UHFFFAOYSA-N

> <FORMULA>
CH4NO5P

> <MOLECULAR_WEIGHT>
141.0199

> <EXACT_MASS>
140.982708755

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.115059988547511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(carbamoyloxy)phosphonic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.2107563936666663

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.126245825395335

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1011909792872663

> <JCHEM_POLAR_SURFACE_AREA>
109.85

> <JCHEM_REFRACTIVITY>
22.4801

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbamoyl-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0001096 (Carbamoyl phosphate)

HMDB0001096
     RDKit          3D
Carbamoyl phosphate
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.7027    0.0546   -0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.3200   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -1.5107   -0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    0.6219   -0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    0.1957   -0.0310 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.9513    0.0947   -1.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -1.2551    0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    1.4885    0.8341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488   -0.6741   -0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    1.0371   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -1.6232    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    1.8905    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  7 11  1  0
  8 12  1  0
M  END
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PDB for HMDB0001096 (Carbamoyl phosphate)

HEADER    PROTEIN                                 30-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-20         0                                  
HETATM    1  C   UNK     0    8659.1058659.275   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8660.4408658.507   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0    8661.7728659.275   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0    8663.1198658.528   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8661.0028660.610   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8662.5418660.610   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0    8657.7738658.503   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    8659.1028660.814   0.000  0.00  0.00           O+0
CONECT    1    2    7    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1                                                            
CONECT    8    1                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0001096 (Carbamoyl phosphate)

COMPND    HMDB0001096
HETATM    1  N1  UNL     1       2.703   0.055  -0.471  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.346  -0.320  -0.274  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.984  -1.511  -0.099  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.338   0.622  -0.264  1.00  0.00           O  
HETATM    5  P1  UNL     1      -1.285   0.196  -0.031  1.00  0.00           P  
HETATM    6  O3  UNL     1      -1.951   0.095  -1.397  1.00  0.00           O  
HETATM    7  O4  UNL     1      -1.466  -1.255   0.800  1.00  0.00           O  
HETATM    8  O5  UNL     1      -1.993   1.488   0.834  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.449  -0.674  -0.450  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.975   1.037  -0.636  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.371  -1.623   0.645  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.729   1.890   0.294  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   11
CONECT    8   12
END
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SMILES for HMDB0001096 (Carbamoyl phosphate)

NC(=O)OP(O)(O)=O
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INCHI for HMDB0001096 (Carbamoyl phosphate)

InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Aminocarbonyl dihydrogen phosphateChEBI
Carbamic phosphoric monoanhydrideChEBI
Carbamyl phosphateChEBI
Monocarbamoyl phosphateChEBI
Phosphoric acid mono(formamide)esterChEBI
Aminocarbonyl dihydrogen phosphoric acidGenerator
Carbamoyl phosphoric acidGenerator
Carbamyl phosphoric acidGenerator
Monocarbamoyl phosphoric acidGenerator
Phosphate mono(formamide)esterGenerator
Carbamic acid monoanhydride with phosphorateHMDB
Carbamic acid monoanhydride with phosphoric acidHMDB
Carbamoyl-PHMDB
Carbamoyl-phosphateHMDB
CarbamoylphosphateHMDB
Carbamyl-phosphateHMDB
Phosphate, carbamylMeSH, HMDB
Phosphate, carbamoylMeSH, HMDB
(Carbamoyloxy)phosphonic acidHMDB
Carbamoyl phosphateHMDB
Chemical FormulaCH4NO5P
Average Molecular Weight141.0199
Monoisotopic Molecular Weight140.982708755
IUPAC Name(carbamoyloxy)phosphonic acid
Traditional Namecarbamoyl-phosphate
CAS Registry Number590-55-6
SMILES
NC(=O)OP(O)(O)=O
InChI Identifier
InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
InChI KeyFFQKYPRQEYGKAF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphoric acids and derivatives. These are organic compounds containing phosphoric acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassNot Available
Direct ParentOrganic phosphoric acids and derivatives
Alternative Parents
Substituents
  • Organic phosphoric acid derivative
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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 Solubility15.6 g/LALOGPS
logP-1.5ALOGPS
logP-1.2ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)1.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.85 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity22.48 m³·mol⁻¹ChemAxon
Polarizability9.12 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]+127.24131661259
DarkChem[M-H]-120.131661259
AllCCS[M+H]+134.42232859911
AllCCS[M-H]-123.94632859911
DeepCCS[M+H]+113.53630932474
DeepCCS[M-H]-110.78730932474
DeepCCS[M-2H]-147.41630932474
DeepCCS[M+Na]+122.03230932474
AllCCS[M+H]+134.432859911
AllCCS[M+H-H2O]+130.432859911
AllCCS[M+NH4]+138.232859911
AllCCS[M+Na]+139.232859911
AllCCS[M-H]-123.932859911
AllCCS[M+Na-2H]-127.332859911
AllCCS[M+HCOO]-131.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.69 minutes32390414
Predicted by Siyang on May 30, 20228.4643 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.76 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid436.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid444.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid355.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid61.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid263.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid163.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid262.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid247.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)904.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid554.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid40.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid568.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid217.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid391.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate834.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA534.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water476.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Carbamoyl phosphateNC(=O)OP(O)(O)=O2172.8Standard polar33892256
Carbamoyl phosphateNC(=O)OP(O)(O)=O1161.2Standard non polar33892256
Carbamoyl phosphateNC(=O)OP(O)(O)=O1402.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Carbamoyl phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC(N)=O1352.9Semi standard non polar33892256
Carbamoyl phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC(N)=O1422.2Standard non polar33892256
Carbamoyl phosphate,1TMS,isomer #1C[Si](C)(C)OP(=O)(O)OC(N)=O2583.0Standard polar33892256
Carbamoyl phosphate,1TMS,isomer #2C[Si](C)(C)NC(=O)OP(=O)(O)O1473.0Semi standard non polar33892256
Carbamoyl phosphate,1TMS,isomer #2C[Si](C)(C)NC(=O)OP(=O)(O)O1556.5Standard non polar33892256
Carbamoyl phosphate,1TMS,isomer #2C[Si](C)(C)NC(=O)OP(=O)(O)O2830.2Standard polar33892256
Carbamoyl phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C1414.9Semi standard non polar33892256
Carbamoyl phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C1515.6Standard non polar33892256
Carbamoyl phosphate,2TMS,isomer #1C[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C2321.0Standard polar33892256
Carbamoyl phosphate,2TMS,isomer #2C[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C1473.5Semi standard non polar33892256
Carbamoyl phosphate,2TMS,isomer #2C[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C1577.8Standard non polar33892256
Carbamoyl phosphate,2TMS,isomer #2C[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C2269.4Standard polar33892256
Carbamoyl phosphate,2TMS,isomer #3C[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C1570.8Semi standard non polar33892256
Carbamoyl phosphate,2TMS,isomer #3C[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C1682.9Standard non polar33892256
Carbamoyl phosphate,2TMS,isomer #3C[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C2323.9Standard polar33892256
Carbamoyl phosphate,3TMS,isomer #1C[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1539.9Semi standard non polar33892256
Carbamoyl phosphate,3TMS,isomer #1C[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1628.6Standard non polar33892256
Carbamoyl phosphate,3TMS,isomer #1C[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1978.8Standard polar33892256
Carbamoyl phosphate,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C1575.5Semi standard non polar33892256
Carbamoyl phosphate,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C1628.3Standard non polar33892256
Carbamoyl phosphate,3TMS,isomer #2C[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C1875.0Standard polar33892256
Carbamoyl phosphate,4TMS,isomer #1C[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1605.8Semi standard non polar33892256
Carbamoyl phosphate,4TMS,isomer #1C[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1702.6Standard non polar33892256
Carbamoyl phosphate,4TMS,isomer #1C[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1702.6Standard polar33892256
Carbamoyl phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC(N)=O1638.2Semi standard non polar33892256
Carbamoyl phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC(N)=O1650.0Standard non polar33892256
Carbamoyl phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(O)OC(N)=O2824.5Standard polar33892256
Carbamoyl phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O1731.1Semi standard non polar33892256
Carbamoyl phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O1714.8Standard non polar33892256
Carbamoyl phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O2968.8Standard polar33892256
Carbamoyl phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C(C)(C)C1838.0Semi standard non polar33892256
Carbamoyl phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C(C)(C)C1918.9Standard non polar33892256
Carbamoyl phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC(N)=O)O[Si](C)(C)C(C)(C)C2674.8Standard polar33892256
Carbamoyl phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C1915.7Semi standard non polar33892256
Carbamoyl phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C1929.6Standard non polar33892256
Carbamoyl phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C2587.6Standard polar33892256
Carbamoyl phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C(C)(C)C1984.5Semi standard non polar33892256
Carbamoyl phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C(C)(C)C2030.0Standard non polar33892256
Carbamoyl phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)OP(=O)(O)O)[Si](C)(C)C(C)(C)C2416.1Standard polar33892256
Carbamoyl phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2138.2Semi standard non polar33892256
Carbamoyl phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2121.9Standard non polar33892256
Carbamoyl phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2417.9Standard polar33892256
Carbamoyl phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2175.4Semi standard non polar33892256
Carbamoyl phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2208.4Standard non polar33892256
Carbamoyl phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2205.0Standard polar33892256
Carbamoyl phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2360.9Semi standard non polar33892256
Carbamoyl phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2392.6Standard non polar33892256
Carbamoyl phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2148.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Carbamoyl phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-6a951539300f7f5b64d62016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbamoyl phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Carbamoyl phosphate 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 - Carbamoyl phosphate 10V, Positive-QTOFsplash10-0002-9000000000-1e9b8619eed467aca3cc2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl phosphate 20V, Positive-QTOFsplash10-0002-9000000000-49d39aaea7b7b239f0462015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl phosphate 40V, Positive-QTOFsplash10-0005-9000000000-ff8b83b8641d1d23539f2015-05-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl phosphate 10V, Negative-QTOFsplash10-002b-9100000000-9b7601209f4777504c502015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl phosphate 20V, Negative-QTOFsplash10-004i-9000000000-068148ee9b7b7acd66922015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl phosphate 40V, Negative-QTOFsplash10-004i-9000000000-2eef12354837d65af0c12015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl phosphate 10V, Positive-QTOFsplash10-0002-9200000000-df9df6c92477a4e656542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl phosphate 20V, Positive-QTOFsplash10-0002-9000000000-82163424a165525ca9742021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl phosphate 40V, Positive-QTOFsplash10-0006-9000000000-959c63a896bb7c6291642021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl phosphate 10V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl phosphate 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Carbamoyl phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart 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 Locations
  • Mitochondria
  • Endoplasmic reticulum
Biospecimen Locations
  • Saliva
Tissue Locations
  • Spleen
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected and Quantified12.4 +/- 14.8 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified32.1 +/- 7.53 uMAdult (>18 years old)Not Specified
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified33.4 +/- 10.6 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified38.4 +/- 8.24 uMAdult (>18 years old)Not Specified
Normal
    • Sugimoto et al. (...
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022424
KNApSAcK IDC00007513
Chemspider ID272
KEGG Compound IDC00169
BioCyc IDCARBAMOYL-P
BiGG ID34125
Wikipedia LinkCarbamoyl phosphate
METLIN ID6002
PubChem Compound278
PDB IDNot Available
ChEBI ID17672
Food Biomarker OntologyNot Available
VMH IDCBP
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Sigoillot FD, Kotsis DH, Serre V, Sigoillot SM, Evans DR, Guy HI: Nuclear localization and mitogen-activated protein kinase phosphorylation of the multifunctional protein CAD. J Biol Chem. 2005 Jul 8;280(27):25611-20. Epub 2005 May 12. [PubMed:15890648 ]
  2. Struck J, Uhlein M, Morgenthaler NG, Furst W, Hoflich C, Bahrami S, Bergmann A, Volk HD, Redl H: Release of the mitochondrial enzyme carbamoyl phosphate synthase under septic conditions. Shock. 2005 Jun;23(6):533-8. [PubMed:15897806 ]
  3. Schnater JM, Bruder E, Bertschin S, Woodtli T, de Theije C, Pietsch T, Aronson DC, von Schweinitz D, Lamers WH, Kohler ES: Subcutaneous and intrahepatic growth of human hepatoblastoma in immunodeficient mice. J Hepatol. 2006 Sep;45(3):377-86. Epub 2006 May 3. [PubMed:16780998 ]
  4. Chen KF, Lai YY, Sun HS, Tsai SJ: Transcriptional repression of human cad gene by hypoxia inducible factor-1alpha. Nucleic Acids Res. 2005 Sep 9;33(16):5190-8. Print 2005. [PubMed:16155188 ]

Enzymes

Enzyme Details
1. Carbamoyl-phosphate synthase [ammonia], mitochondrial
General function:
Involved in catalytic activity
Specific function:
Involved in the urea cycle of ureotelic animals where the enzyme plays an important role in removing excess ammonia from the cell.
Gene Name:
CPS1
Uniprot ID:
P31327
Molecular weight:
165649.075
Reactions
Adenosine triphosphate + Ammonia + CO(2) + Water → ADP + Phosphate + Carbamoyl phosphatedetails
Adenosine triphosphate + Ammonia + Carbon dioxide + Water → ADP + Phosphate + Carbamoyl phosphatedetails
Enzyme Details
2. Ornithine carbamoyltransferase, mitochondrial
General function:
Involved in carboxyl- or carbamoyltransferase activity
Specific function:
Not Available
Gene Name:
OTC
Uniprot ID:
P00480
Molecular weight:
39934.775
Reactions
Carbamoyl phosphate + Ornithine → Phosphate + Citrullinedetails
Enzyme Details
3. CAD protein
General function:
Involved in hydrolase activity
Specific function:
This protein is a "fusion" protein encoding four enzymatic activities of the pyrimidine pathway (GATase, CPSase, ATCase and DHOase).
Gene Name:
CAD
Uniprot ID:
P27708
Molecular weight:
242981.73
Reactions
Adenosine triphosphate + Glutamine + Hydrogen carbonate + Water → ADP + Phosphate + Glutamic acid + Carbamoyl phosphatedetails
Carbamoyl phosphate + L-Aspartic acid → Phosphate + Ureidosuccinic aciddetails