Showing metabocard for Carboxyphosphate (MMDBc0031968)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:56:55 UTC
Update Date2022-08-31 18:26:56 UTC
Metabolite IDMMDBc0031968
Metabolite Identification
Common NameCarboxyphosphate
DescriptionNULL
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000556b692bb0e0>

 
  Mrv1533007211515552D          
 
  8  7  0  0  0  0            999 V2000
   11.7615   -9.7534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365   -9.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170   -9.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7578   -8.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7654  -10.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -9.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096   -9.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -8.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000556b692bb0e0>

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3D SDF for #<Metabolite:0x0000556b692bb0e0>
 
  Mrv1533007211515552D          
 
  8  7  0  0  0  0            999 V2000
   11.7615   -9.7534    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365   -9.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170   -9.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7578   -8.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7654  -10.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -9.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096   -9.7572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -8.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031968

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)

> <INCHI_KEY>
LQQCGEGRINLHDP-UHFFFAOYSA-N

> <FORMULA>
CH3O6P

> <MOLECULAR_WEIGHT>
142.003

> <EXACT_MASS>
141.966724815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.654474225447446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(carboxyoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-0.40381377999999996

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.166963337205086

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1921807328491685

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
20.6579

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carboxyoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000556b692bb0e0>
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PDB for #<Metabolite:0x0000556b692bb0e0>
HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  P   UNK     0      21.955 -18.206   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      20.415 -18.214   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      23.552 -18.199   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      21.948 -16.695   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      21.962 -19.781   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      19.086 -17.450   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.751 -18.214   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      19.086 -15.910   0.000  0.00  0.00           O+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x0000556b692bb0e0>
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SMILES for #<Metabolite:0x0000556b692bb0e0>
OC(=O)OP(O)(O)=O
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INCHI for #<Metabolite:0x0000556b692bb0e0>
InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)
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Synonyms
ValueSource
Carbonic acid, monoanhydride with phosphoric acidChEBI
Carbonic-phosphoric anhydrideChEBI
Carboxy phosphateChEBI
Carbonate, monoanhydride with phosphateGenerator
Carboxy phosphoric acidGenerator
Carboxyphosphoric acidGenerator
Carbonic acid, monoanhydride with phosphoric acid, ion(2-)MeSH
CarboxyphosphateMeSH
Molecular FormulaCH3O6P
Average Mass142.003
Monoisotopic Mass141.966724815
IUPAC Name(carboxyoxy)phosphonic acid
Traditional Namecarboxyoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
OC(=O)OP(O)(O)=O
InChI Identifier
InChI=1S/CH3O6P/c2-1(3)7-8(4,5)6/h(H,2,3)(H2,4,5,6)
InChI KeyLQQCGEGRINLHDP-UHFFFAOYSA-N