Showing metabocard for Carbamoylphosphate (MMDBc0029555)

Show more...
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:32:07 UTC
Update Date2024-04-30 19:37:53 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:0x00007f538cc54e00>

  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 #<Metabolite:0x00007f538cc54e00>

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 #<Metabolite:0x00007f538cc54e00>

  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f538cc54e00>

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 #<Metabolite:0x00007f538cc54e00>

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 #<Metabolite:0x00007f538cc54e00>

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 #<Metabolite:0x00007f538cc54e00>

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

INCHI for #<Metabolite:0x00007f538cc54e00>

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