Showing metabocard for formate (MMDBc0054485)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:14:59 UTC
Update Date2024-10-17 17:26:26 UTC
Metabolite IDMMDBc0054485
Metabolite Identification
Common Nameformate
Descriptionformate, also known as formiic acid or aminate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. formate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on formate.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fab111870e0>


  Mrv0541 02241222512D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
M  CHG  1   2  -1
M  END
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3D MOL for #<Metabolite:0x00007fab111870e0>

HMDB0304356
     RDKit          3D
formate
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.9380   -0.8078   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    0.0545    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.3085   -0.1404 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3179    1.0618    0.2418 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
M  CHG  1   3  -1
M  END
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3D SDF for #<Metabolite:0x00007fab111870e0>


  Mrv0541 02241222512D          

  3  2  0  0  0  0            999 V2000
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
MMDBc0054485

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1

> <INCHI_KEY>
BDAGIHXWWSANSR-UHFFFAOYSA-M

> <FORMULA>
CHO2

> <MOLECULAR_WEIGHT>
45.0174

> <EXACT_MASS>
44.997654276

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
3.044453377005351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formate

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.2720444223333333

> <ALOGPS_LOGS>
1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2691179843154865

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
18.9903

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007fab111870e0>

HMDB0304356
     RDKit          3D
formate
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.9380   -0.8078   -0.1146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    0.0545    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858   -0.3085   -0.1404 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3179    1.0618    0.2418 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
M  CHG  1   3  -1
M  END
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PDB for #<Metabolite:0x00007fab111870e0>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for #<Metabolite:0x00007fab111870e0>

COMPND    HMDB0304356
HETATM    1  O1  UNL     1      -0.938  -0.808  -0.115  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.030   0.055   0.013  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.286  -0.309  -0.140  1.00  0.00           O1-
HETATM    4  H1  UNL     1      -0.318   1.062   0.242  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
END
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SMILES for #<Metabolite:0x00007fab111870e0>

[O-]C=O
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INCHI for #<Metabolite:0x00007fab111870e0>

InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1
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Synonyms
ValueSource
AminateChEBI
FormiateChEBI
Formic acid, ion(1-)ChEBI
FormylateChEBI
HCO2 AnionChEBI
Hydrogen carboxylateChEBI
MethanoateChEBI
Aminic acidGenerator
Formiic acidGenerator
Formate, ion(1-)Generator
Formylic acidGenerator
Hydrogen carboxylic acidGenerator
Methanoic acidGenerator
Formic acidGenerator
Aluminum formateMeSH
Ammonium formateMeSH
Ammonium tetraformateMeSH
Calcium formateMeSH
Chromic formateMeSH
Cobalt(II) formate dihydrateMeSH
Cobaltous formateMeSH
Cupric formateMeSH
Formic acid, 14C-labeledMeSH
Formic acid, aluminum saltMeSH
Formic acid, ammonium (2:1) saltMeSH
Formic acid, ammonium (4:1) saltMeSH
Formic acid, ammonium saltMeSH
Formic acid, cadmium saltMeSH
Formic acid, calcium saltMeSH
Formic acid, cesium saltMeSH
Formic acid, cobalt (+2) saltMeSH
Formic acid, copper (+2) saltMeSH
Formic acid, copper saltMeSH
Formic acid, copper, ammonium saltMeSH
Formic acid, copper, nickel saltMeSH
Formic acid, cromium (+3) saltMeSH
Formic acid, cromium (+3), sodium (4:1:1) saltMeSH
Formic acid, lead (+2) saltMeSH
Formic acid, lead saltMeSH
Formic acid, lithium saltMeSH
Formic acid, magnesium saltMeSH
Formic acid, nickel (+2) saltMeSH
Formic acid, nickel saltMeSH
Formic acid, potassium saltMeSH
Formic acid, rubidium saltMeSH
Formic acid, sodium saltMeSH
Formic acid, sodium salt, 13C-labeledMeSH
Formic acid, sodium salt, 14C-labeledMeSH
Formic acid, strontium saltMeSH
Formic acid, thallium (+1) saltMeSH
Formic acid, zinc saltMeSH
Lead formateMeSH
Lithium formateMeSH
Magnesium formateMeSH
Nickel formateMeSH
Nickel formate dihydrateMeSH
Potassium formateMeSH
Sodium formateMeSH
Strontium formateMeSH
Zinc formateMeSH
Molecular FormulaCHO2
Average Mass45.0174
Monoisotopic Mass44.997654276
IUPAC Nameformate
Traditional Nameformate
CAS Registry NumberNot Available
SMILES
[O-]C=O
InChI Identifier
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1
InChI KeyBDAGIHXWWSANSR-UHFFFAOYSA-M