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Showing metabocard for Ozone (HMDB0035409)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:23:21 UTC
Update Date2023-02-21 17:24:47 UTC
HMDB IDHMDB0035409
Secondary Accession Numbers
  • HMDB35409
Metabolite Identification
Common NameOzone
DescriptionOzone belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. Based on a literature review a significant number of articles have been published on Ozone.
Structure
Data?1677000287
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035409 (Ozone)


  Mrv0541 02241214482D          

  3  3  0  0  0  0            999 V2000
   -0.3714   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
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3D MOL for HMDB0035409 (Ozone)

HMDB0035409
     RDKit          3D
Ozone
  3  3  0  0  0  0  0  0  0  0999 V2000
    0.0958    0.6958    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -0.2052   -0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.4906    0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
M  END
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3D SDF for HMDB0035409 (Ozone)


  Mrv0541 02241214482D          

  3  3  0  0  0  0            999 V2000
   -0.3714   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -0.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035409

> <DATABASE_NAME>
hmdb

> <SMILES>
O1OO1

> <INCHI_IDENTIFIER>
InChI=1S/O3/c1-2-3-1

> <INCHI_KEY>
XQOAKYYZMDCSIA-UHFFFAOYSA-N

> <FORMULA>
O3

> <MOLECULAR_WEIGHT>
47.9982

> <EXACT_MASS>
47.984743866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.224116531712255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trioxirane

> <JCHEM_LOGP>
0.453308789

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.222878745280338

> <JCHEM_POLAR_SURFACE_AREA>
34.29

> <JCHEM_REFRACTIVITY>
4.0506

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cyclic ozone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0035409 (Ozone)

HMDB0035409
     RDKit          3D
Ozone
  3  3  0  0  0  0  0  0  0  0999 V2000
    0.0958    0.6958    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028   -0.2052   -0.2603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -0.4906    0.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  1  1  0
M  END
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PDB for HMDB0035409 (Ozone)

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  O   UNK     0      -0.693  -0.770   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -0.693   0.770   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.693  -0.153   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    6    0
END
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3D PDB for HMDB0035409 (Ozone)

COMPND    HMDB0035409
HETATM    1  O1  UNL     1       0.096   0.696   0.545  1.00  0.00           O  
HETATM    2  O2  UNL     1       0.403  -0.205  -0.260  1.00  0.00           O  
HETATM    3  O3  UNL     1      -0.499  -0.491   0.552  1.00  0.00           O  
CONECT    1    2    3
CONECT    2    3
END
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SMILES for HMDB0035409 (Ozone)

O1OO1
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INCHI for HMDB0035409 (Ozone)

InChI=1S/O3/c1-2-3-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Oxygen, mol (O3)HMDB
OZONHMDB
Ozone heavy workHMDB
Ozone heavy, moderate, or light workloads (<2 hours)HMDB
Ozone light workHMDB
Ozone moderate workHMDB
Ozone, 11ciHMDB
OzonoHMDB
Triatomic oxygenHMDB
Trioxid-2-en-2-ium-1-ideHMDB
TrioxygenHMDB
TrioxygeneHMDB
Chemical FormulaO3
Average Molecular Weight47.9982
Monoisotopic Molecular Weight47.984743866
IUPAC Nametrioxirane
Traditional Namecyclic ozone
CAS Registry Number10028-15-6
SMILES
O1OO1
InChI Identifier
InChI=1S/O3/c1-2-3-1
InChI KeyXQOAKYYZMDCSIA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassOther non-metal organides
Sub ClassOther non-metal oxides
Direct ParentOther non-metal oxides
Alternative ParentsNot Available
Substituents
  • Other non-metal oxide
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationEnvironmental roleBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-251 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility744100 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.45ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.29 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity4.05 m³·mol⁻¹ChemAxon
Polarizability2.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+112.2530932474
DeepCCS[M-H]-110.48230932474
DeepCCS[M-2H]-145.68830932474
DeepCCS[M+Na]+119.04430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.568 minutes33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid247.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid996.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid419.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid175.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid337.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid181.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid318.7 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 Acid416.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)577.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid668.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid180.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid806.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid275.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid370.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate685.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA340.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water301.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OzoneO1OO1433.5Standard polar33892256
OzoneO1OO1331.4Standard non polar33892256
OzoneO1OO1222.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ozone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ozone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ozone 10V, Positive-QTOFsplash10-0002-9000000000-be30dca12c52c2bb5f3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ozone 20V, Positive-QTOFsplash10-0002-9000000000-be30dca12c52c2bb5f3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ozone 40V, Positive-QTOFsplash10-0002-9000000000-be30dca12c52c2bb5f3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ozone 10V, Negative-QTOFsplash10-0002-9000000000-60959792246836c9582e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ozone 20V, Negative-QTOFsplash10-0002-9000000000-60959792246836c9582e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ozone 40V, Negative-QTOFsplash10-0002-9000000000-60959792246836c9582e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ozone 10V, Positive-QTOFsplash10-0002-9000000000-ebe7a0b0fb1a1236ce9f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ozone 20V, Positive-QTOFsplash10-0002-9000000000-ebe7a0b0fb1a1236ce9f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ozone 40V, Positive-QTOFsplash10-0002-9000000000-ebe7a0b0fb1a1236ce9f2021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB014085
KNApSAcK IDC00034221
Chemspider ID13375217
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOzone
METLIN IDNot Available
PubChem Compound16206854
PDB IDNot Available
ChEBI ID25812
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1330921
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Travagli V, Zanardi I, Bocci V: Topical applications of ozone and ozonated oils as anti-infective agents: an insight into the patent claims. Recent Pat Antiinfect Drug Discov. 2009 Jun;4(2):130-42. [PubMed:19519548 ]
  2. Shakov VIu, Edeleva AN: [Reasons for the application of medical ozone in the treatment of chronic purulent mesotympanitis]. Vestn Otorinolaringol. 1999;(2):48-9. [PubMed:10226494 ]
  3. Zuma FN, Lin J, Jonnalagadda SB: Kinetics of inactivation of Pseudomonas aeruginosa in aqueous solutions by ozone aeration. J Environ Sci Health A Tox Hazard Subst Environ Eng. 2009 Aug;44(10):929-35. [PubMed:19827485 ]
  4. Wells KH, Latino J, Gavalchin J, Poiesz BJ: Inactivation of human immunodeficiency virus type 1 by ozone in vitro. Blood. 1991 Oct 1;78(7):1882-90. [PubMed:1717074 ]
  5. Clayton H, Knight MR, Knight H, McAinsh MR, Hetherington AM: Dissection of the ozone-induced calcium signature. Plant J. 1999 Mar;17(5):575-9. [PubMed:10205911 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .