Showing metabocard for Hydrogen carbonate (MMDBc0000120)

Read more...Show more...
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:36:36 UTC
Update Date2024-04-30 19:31:07 UTC
Metabolite IDMMDBc0000120
Metabolite Identification
Common NameHydrogen carbonate
Description
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f53949baae8>

  Mrv1652309042000042D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f53949baae8>

HMDB0000595
     RDKit          3D
Hydrogen carbonate
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.0452    1.5038   -0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.3238    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.3366    0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.2538    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -0.6317   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.6056   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f53949baae8>

  Mrv1652309042000042D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000120

> <DATABASE_NAME>
MIME

> <SMILES>
OC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)

> <INCHI_KEY>
BVKZGUZCCUSVTD-UHFFFAOYSA-N

> <FORMULA>
CH2O3

> <MOLECULAR_WEIGHT>
62.0248

> <EXACT_MASS>
62.00039393

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
4.2300133967078954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
carbonic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618222

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
9.4982

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f53949baae8>

HMDB0000595
     RDKit          3D
Hydrogen carbonate
  6  5  0  0  0  0  0  0  0  0999 V2000
   -0.0452    1.5038   -0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.3238    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.3366    0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.2538    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060   -0.6317   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.6056   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
M  END
Download

PDB for #<Metabolite:0x00007f53949baae8>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
Download

3D PDB for #<Metabolite:0x00007f53949baae8>

COMPND    HMDB0000595
HETATM    1  O1  UNL     1      -0.045   1.504  -0.226  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.004   0.324   0.195  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.195  -0.337   0.410  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.224  -0.254   0.423  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.706  -0.632  -0.421  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.727  -0.606  -0.382  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    5
CONECT    4    6
END
Download

SMILES for #<Metabolite:0x00007f53949baae8>

OC(O)=O
Download

INCHI for #<Metabolite:0x00007f53949baae8>

InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)
Download
Synonyms
Molecular FormulaCH2O3
Average Mass62.0248
Monoisotopic Mass62.00039393
IUPAC Namecarbonic acid
Traditional Namecarbonic acid
CAS Registry Number71-52-3
SMILES
OC(O)=O
InChI Identifier
InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)
InChI KeyBVKZGUZCCUSVTD-UHFFFAOYSA-N