Showing metabocard for Carbamoylphosphate (MMDBc0029555)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:32:07 UTC
Update Date2022-08-31 13:43:32 UTC
Metabolite IDMMDBc0029555
Metabolite Identification
Common NameCarbamoylphosphate
DescriptionCarbamoyl phosphate is a precursor of both arginine and pyrimidine biosynthesis. It is a labile and potentially toxic intermediate. Carbamoyl phosphate is produced from carbon dioxide, ammonia, and phosphate (from ATP) by the enzyme carbamoyl phosphate synthase. -- Wikipedia
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f1240f5a628>


  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 #<Metabolite:0x00007f1240f5a628>

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 #<Metabolite:0x00007f1240f5a628>


  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>
MMDBc0029555

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f1240f5a628>

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 #<Metabolite:0x00007f1240f5a628>

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 #<Metabolite:0x00007f1240f5a628>

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 #<Metabolite:0x00007f1240f5a628>

NC(=O)OP(O)(O)=O
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INCHI for #<Metabolite:0x00007f1240f5a628>

InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)
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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
Molecular FormulaCH4NO5P
Average Mass141.0199
Monoisotopic Mass140.982708755
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