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Showing metabocard for Dicarbonic acid (HMDB0251182)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:29:25 UTC
Update Date2021-09-26 23:03:02 UTC
HMDB IDHMDB0251182
Secondary Accession NumbersNone
Metabolite Identification
Common NameDicarbonic acid
Descriptiondicarbonic acid, also known as pyrocarbonate, belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof. Based on a literature review a significant number of articles have been published on dicarbonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dicarbonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dicarbonic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0251182 (Dicarbonic acid)


  Mrv1652309112110292D          

  7  6  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 O   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
    0.8250    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  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for HMDB0251182 (Dicarbonic acid)

HMDB0251182
     RDKit          3D
Dicarbonic acid
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1556   -1.4847    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -0.2949   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067    0.3256   -0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.3688   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -0.3084    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -1.4874    0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    0.3348   -0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    1.2693    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    1.2768   -0.4223 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  7  9  1  0
M  END
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3D SDF for HMDB0251182 (Dicarbonic acid)


  Mrv1652309112110292D          

  7  6  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 O   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
    0.8250    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  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251182

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)

> <INCHI_KEY>
ZFTFAPZRGNKQPU-UHFFFAOYSA-N

> <FORMULA>
C2H2O5

> <MOLECULAR_WEIGHT>
106.033

> <EXACT_MASS>
105.990223164

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
7.17256354440763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dicarbonic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
0.6342747416666665

> <ALOGPS_LOGS>
-0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.618949651996943

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.916548652428525

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
15.791

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrocarbonate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0251182 (Dicarbonic acid)

HMDB0251182
     RDKit          3D
Dicarbonic acid
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1556   -1.4847    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1873   -0.2949   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4067    0.3256   -0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0189    0.3688   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -0.3084    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798   -1.4874    0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400    0.3348   -0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5462    1.2693    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    1.2768   -0.4223 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  3  8  1  0
  7  9  1  0
M  END
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PDB for HMDB0251182 (Dicarbonic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -0.000   2.667   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0251182 (Dicarbonic acid)

COMPND    HMDB0251182
HETATM    1  O1  UNL     1      -1.156  -1.485   0.381  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.187  -0.295  -0.025  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.407   0.326  -0.299  1.00  0.00           O  
HETATM    4  O3  UNL     1       0.019   0.369  -0.190  1.00  0.00           O  
HETATM    5  C2  UNL     1       1.199  -0.308   0.101  1.00  0.00           C  
HETATM    6  O4  UNL     1       1.180  -1.487   0.501  1.00  0.00           O  
HETATM    7  O5  UNL     1       2.440   0.335  -0.055  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.546   1.269   0.075  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.459   1.277  -0.422  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    9
END
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SMILES for HMDB0251182 (Dicarbonic acid)

OC(=O)OC(O)=O
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INCHI for HMDB0251182 (Dicarbonic acid)

InChI=1S/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pyrocarbonic acidChEBI
PyrocarbonateGenerator
DicarbonateGenerator
Pyrocarbonic acid, potassium saltMeSH
Chemical FormulaC2H2O5
Average Molecular Weight106.033
Monoisotopic Molecular Weight105.990223164
IUPAC Namedicarbonic acid
Traditional Namepyrocarbonate
CAS Registry NumberNot Available
SMILES
OC(=O)OC(O)=O
InChI Identifier
InChI=1S/C2H2O5/c3-1(4)7-2(5)6/h(H,3,4)(H,5,6)
InChI KeyZFTFAPZRGNKQPU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic carbonic acids and derivatives. Organic carbonic acids and derivatives are compounds comprising the organic carbonic acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassNot Available
Direct ParentOrganic carbonic acids and derivatives
Alternative Parents
Substituents
  • Carbonic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP-0.32ALOGPS
logP0.63ChemAxon
logS-0.08ALOGPS
pKa (Strongest Acidic)5.92ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity15.79 m³·mol⁻¹ChemAxon
Polarizability7.17 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]+124.50530932474
DeepCCS[M-H]-121.70730932474
DeepCCS[M-2H]-158.07530932474
DeepCCS[M+Na]+132.8130932474
AllCCS[M+H]+128.232859911
AllCCS[M+H-H2O]+124.032859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.232859911
AllCCS[M-H]-119.732859911
AllCCS[M+Na-2H]-123.732859911
AllCCS[M+HCOO]-128.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dicarbonic acidOC(=O)OC(O)=O1386.8Standard polar33892256
Dicarbonic acidOC(=O)OC(O)=O993.3Standard non polar33892256
Dicarbonic acidOC(=O)OC(O)=O928.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dicarbonic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-b3e5e26385d6cea9fb2d2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicarbonic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicarbonic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicarbonic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicarbonic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicarbonic acid GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicarbonic acid 10V, Negative-QTOFsplash10-03di-9000000000-3142be69389832d3eb4b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicarbonic acid 20V, Negative-QTOFsplash10-03di-9000000000-3142be69389832d3eb4b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicarbonic acid 40V, Negative-QTOFsplash10-03di-9000000000-3142be69389832d3eb4b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicarbonic acid 10V, Positive-QTOFsplash10-06r6-9300000000-0267e27d383df7cfc7f12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicarbonic acid 20V, Positive-QTOFsplash10-0006-9000000000-14bda8c815d6e93dfb162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dicarbonic acid 40V, Positive-QTOFsplash10-0006-9000000000-a1e091bb1f5fa6e9cbc72021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID135499
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDicarbonate
METLIN IDNot Available
PubChem Compound153747
PDB IDNot Available
ChEBI ID48501
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]