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Showing metabocard for Performic acid (HMDB0256339)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:41:53 UTC
Update Date2021-09-26 23:11:56 UTC
HMDB IDHMDB0256339
Secondary Accession NumbersNone
Metabolite Identification
Common NamePerformic acid
DescriptionPerformic acid, also known as performate or methaneperoxoate, belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-. Based on a literature review a significant number of articles have been published on Performic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Performic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Performic 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 HMDB0256339 (Performic acid)


  Mrv1652309112118422D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
  3  4  1  0  0  0  0
M  END
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3D MOL for HMDB0256339 (Performic acid)

HMDB0256339
     RDKit          3D
Performic acid
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.5306    1.1698    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -0.0255   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.9266   -0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -0.4649   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.2716   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    0.5188   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  4  6  1  0
M  END
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3D SDF for HMDB0256339 (Performic acid)


  Mrv1652309112118422D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
  3  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256339

> <DATABASE_NAME>
hmdb

> <SMILES>
OOC=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3/c2-1-4-3/h1,3H

> <INCHI_KEY>
SCKXCAADGDQQCS-UHFFFAOYSA-N

> <FORMULA>
CH2O3

> <MOLECULAR_WEIGHT>
62.024

> <EXACT_MASS>
62.000393924

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
4.170200621203909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methaneperoxoic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-0.3530081593333333

> <ALOGPS_LOGS>
0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.501652227877293

> <JCHEM_PKA_STRONGEST_BASIC>
-6.078577315527014

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
9.7902

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
performic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0256339 (Performic acid)

HMDB0256339
     RDKit          3D
Performic acid
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.5306    1.1698    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -0.0255   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.9266   -0.3467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627   -0.4649   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.2716   -0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5247    0.5188   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  4  6  1  0
M  END
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PDB for HMDB0256339 (Performic 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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.850  -1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.540   0.000   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    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0256339 (Performic acid)

COMPND    HMDB0256339
HETATM    1  O1  UNL     1       0.531   1.170   0.008  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.817  -0.025  -0.240  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.222  -0.927  -0.347  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.463  -0.465  -0.178  1.00  0.00           O  
HETATM    5  H1  UNL     1       1.862  -0.272  -0.354  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.525   0.519  -0.289  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4
CONECT    4    6
END
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SMILES for HMDB0256339 (Performic acid)

OOC=O
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INCHI for HMDB0256339 (Performic acid)

InChI=1S/CH2O3/c2-1-4-3/h1,3H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PerformateGenerator
MethaneperoxoateHMDB
Peroxyformic acidHMDB
Chemical FormulaCH2O3
Average Molecular Weight62.024
Monoisotopic Molecular Weight62.000393924
IUPAC Namemethaneperoxoic acid
Traditional Nameperformic acid
CAS Registry NumberNot Available
SMILES
OOC=O
InChI Identifier
InChI=1S/CH2O3/c2-1-4-3/h1,3H
InChI KeySCKXCAADGDQQCS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic hydroperoxides. These are organic compounds comprising the hydroperoxide functional group, with the general formula [O-O]2-.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic hydroperoxides
Sub ClassNot Available
Direct ParentOrganic hydroperoxides
Alternative Parents
Substituents
  • Hydroperoxide
  • Carboxylic acid salt
  • Peroxol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-0.78ALOGPS
logP-0.35ChemAxon
logS0.87ALOGPS
pKa (Strongest Acidic)7.5ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity9.79 m³·mol⁻¹ChemAxon
Polarizability4.17 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]+116.73430932474
DeepCCS[M-H]-114.86530932474
DeepCCS[M-2H]-150.20230932474
DeepCCS[M+Na]+124.31930932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.12 minutes32390414
Predicted by Siyang on May 30, 20228.9756 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.38 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid612.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid367.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid127.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid287.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid125.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid271.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid306.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)713.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid569.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid57.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid623.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid325.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate646.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA335.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water330.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Performic acidOOC=O1262.5Standard polar33892256
Performic acidOOC=O608.6Standard non polar33892256
Performic acidOOC=O591.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Performic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-9000000000-e8470036accbcb16423f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Performic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID59441
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPerformic acid
METLIN IDNot Available
PubChem Compound66051
PDB IDNot Available
ChEBI IDNot Available
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 ]