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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
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
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot 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
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
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