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Showing metabocard for formate (HMDB0304356)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:09:42 UTC
Update Date2021-11-15 21:12:13 UTC
HMDB IDHMDB0304356
Secondary Accession NumbersNone
Metabolite Identification
Common Nameformate
DescriptionFormate, also known as formic acid or methanoic acid, is a member of the class of compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Formate is soluble (in water) and a weakly acidic compound (based on its pKa). Formate can be found in a number of food items such as mammee apple, chicory roots, malabar spinach, and grapefruit, which makes formate a potential biomarker for the consumption of these food products. Formate (IUPAC name: methanoate) is the anion derived from formic acid. Its formula is represented in various equivalent ways: CHOO- or HCOO- or HCO2-. It is the product of deprotonation of formic acid. It is the simplest carboxylate anion. A formate (compound) is a salt or ester of formic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304356 (formate)


  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 HMDB0304356 (formate)

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 HMDB0304356 (formate)


  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>
HMDB0304356

> <DATABASE_NAME>
hmdb

> <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 HMDB0304356 (formate)

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 HMDB0304356 (formate)

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 HMDB0304356 (formate)

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 HMDB0304356 (formate)

[O-]C=O
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INCHI for HMDB0304356 (formate)

InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1
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View in JSmolView Stereo Labels
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
Chemical FormulaCHO2
Average Molecular Weight45.0174
Monoisotopic Molecular Weight44.997654276
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
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.72ALOGPS
logP-0.27ChemAxon
logS1.04ALOGPS
pKa (Strongest Acidic)4.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.99 m³·mol⁻¹ChemAxon
Polarizability3.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+112.15730932474
DeepCCS[M-H]-110.30130932474
DeepCCS[M-2H]-145.51230932474
DeepCCS[M+Na]+119.40530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - formate 10V, Positive-QTOFsplash10-0002-9000000000-9548e9a4076b2b4fbcb92016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - formate 20V, Positive-QTOFsplash10-0002-9000000000-ff014b7fdcb53c79dee22016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - formate 40V, Positive-QTOFsplash10-000t-9000000000-b24b9e2e2c63346e26372016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - formate 10V, Negative-QTOFsplash10-0006-9000000000-858382c65bcfcf3dfb452016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - formate 20V, Negative-QTOFsplash10-0006-9000000000-a2f9bca97cc287614d0f2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - formate 40V, Negative-QTOFsplash10-0006-9000000000-8932be077e998f2122a82016-09-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030863
KNApSAcK IDC00031754
Chemspider ID277
KEGG Compound IDNot Available
BioCyc IDFORMATE
BiGG IDNot Available
Wikipedia LinkFormate
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID15740
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available