Hmdb loader

Showing metabocard for Carbamoyl phosphate (HMDB0001096)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Read more...Show more...Show more...Show more...Show more...
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
Description
Structure
Thumb
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
Download

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
Download

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

$$$$
Download

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
Download

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
Download

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
Download

SMILES for HMDB0001096 (Carbamoyl phosphate)

NC(=O)OP(O)(O)=O
Download

INCHI for HMDB0001096 (Carbamoyl phosphate)

InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
Download
View in JSmolView Stereo Labels
Synonyms
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
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
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
Predicted Chromatographic Properties
Spectra
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