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Showing metabocard for nitrosoperoxycarbonate (HMDB0062504)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 02:54:17 UTC
Update Date2023-02-21 17:30:58 UTC
HMDB IDHMDB0062504
Secondary Accession Numbers
  • HMDB62504
Metabolite Identification
Common Namenitrosoperoxycarbonate
Descriptionnitrosoperoxycarbonate belongs to the class of organic compounds known as organic peroxynitrites. These are organic compounds containing the peroxonitrite oxoanion, with the formula ONOO-. Based on a literature review a significant number of articles have been published on nitrosoperoxycarbonate.
Structure
Data?1677000658
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062504 (nitrosoperoxycarbonate)


  Mrv1652305171808542D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    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
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  1  1  0  0  0  0
M  END
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3D MOL for HMDB0062504 (nitrosoperoxycarbonate)

HMDB0062504
     RDKit          3D
nitrosoperoxycarbonate
  8  7  0  0  0  0  0  0  0  0999 V2000
    3.2594    0.5599   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.1157    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    0.3621   -0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    0.4343   -0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -0.3980   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -1.3082    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -0.1984    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    0.4326    0.7067 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
M  END
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3D SDF for HMDB0062504 (nitrosoperoxycarbonate)


  Mrv1652305171808542D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    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
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062504

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)

> <INCHI_KEY>
KSZMOTXUZYNGAZ-UHFFFAOYSA-N

> <FORMULA>
CHNO5

> <MOLECULAR_WEIGHT>
107.021

> <EXACT_MASS>
106.985472136

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.575092298786892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrosooxy hydrogen carbonate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.9335306103333332

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.066516865506495

> <JCHEM_PKA_STRONGEST_BASIC>
-5.829910317990486

> <JCHEM_POLAR_SURFACE_AREA>
85.19000000000001

> <JCHEM_REFRACTIVITY>
16.0779

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrosoperoxycarbonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0062504 (nitrosoperoxycarbonate)

HMDB0062504
     RDKit          3D
nitrosoperoxycarbonate
  8  7  0  0  0  0  0  0  0  0999 V2000
    3.2594    0.5599   -0.0441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    0.1157    0.0427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649    0.3621   -0.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583    0.4343   -0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307   -0.3980   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696   -1.3082    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3062   -0.1984    0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380    0.4326    0.7067 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
M  END
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PDB for HMDB0062504 (nitrosoperoxycarbonate)

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       4.977   1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0062504 (nitrosoperoxycarbonate)

COMPND    HMDB0062504
HETATM    1  O1  UNL     1       3.259   0.560  -0.044  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.079   0.116   0.043  1.00  0.00           N  
HETATM    3  O2  UNL     1       1.165   0.362  -0.934  1.00  0.00           O  
HETATM    4  O3  UNL     1      -0.158   0.434  -0.790  1.00  0.00           O  
HETATM    5  C1  UNL     1      -0.931  -0.398  -0.006  1.00  0.00           C  
HETATM    6  O4  UNL     1      -0.370  -1.308   0.636  1.00  0.00           O  
HETATM    7  O5  UNL     1      -2.306  -0.198   0.043  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.738   0.433   0.707  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8
END
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SMILES for HMDB0062504 (nitrosoperoxycarbonate)

OC(=O)OON=O
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INCHI for HMDB0062504 (nitrosoperoxycarbonate)

InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Nitrosoperoxycarbonic acidGenerator
Nitrosoperoxycarbonate anionHMDB
Nitrosoperoxycarbonate(-1)HMDB
ONOOCO2(-)HMDB
Nitrosoperoxycarbonic acid anionHMDB
Nitrosoperoxycarbonic acid(-1)HMDB
NitrosoperoxycarbonateGenerator
Chemical FormulaCHNO5
Average Molecular Weight107.021
Monoisotopic Molecular Weight106.985472136
IUPAC Namenitrosooxy hydrogen carbonate
Traditional Namenitrosoperoxycarbonic acid
CAS Registry NumberNot Available
SMILES
OC(=O)OON=O
InChI Identifier
InChI=1S/CHNO5/c3-1(4)6-7-2-5/h(H,3,4)
InChI KeyKSZMOTXUZYNGAZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic peroxynitrites. These are organic compounds containing the peroxonitrite oxoanion, with the formula ONOO-.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassOrganic peroxynitrites
Direct ParentOrganic peroxynitrites
Alternative Parents
Substituents
  • Organic peroxynitrite
  • Organic o-nitroso compound
  • Organic nitrite
  • Carbonic acid derivative
  • Organic nitroso compound
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility75.9 g/lALOGPS
LogP0.06ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.42ALOGPS
logP0.93ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)6.07ChemAxon
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.19 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity16.08 m³·mol⁻¹ChemAxon
Polarizability6.58 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
DarkChem[M+H]+120.47631661259
DarkChem[M-H]-113.42731661259
DeepCCS[M+H]+120.43430932474
DeepCCS[M-H]-117.95730932474
DeepCCS[M-2H]-154.07230932474
DeepCCS[M+Na]+128.59530932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+130.732859911
AllCCS[M+Na]+131.932859911
AllCCS[M-H]-117.832859911
AllCCS[M+Na-2H]-121.732859911
AllCCS[M+HCOO]-125.932859911

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, 2022.1.58 minutes32390414
Predicted by Siyang on May 30, 202210.4753 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.08 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1203.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid432.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid151.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid322.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid128.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid340.8 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 Acid458.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)496.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid755.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid239.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid991.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid296.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid365.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate765.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA360.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water285.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
nitrosoperoxycarbonateOC(=O)OON=O1361.0Standard polar33892256
nitrosoperoxycarbonateOC(=O)OON=O984.1Standard non polar33892256
nitrosoperoxycarbonateOC(=O)OON=O951.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
nitrosoperoxycarbonate,1TMS,isomer #1C[Si](C)(C)OC(=O)OON=O967.4Semi standard non polar33892256
nitrosoperoxycarbonate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)OON=O1170.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - nitrosoperoxycarbonate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - nitrosoperoxycarbonate 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 - nitrosoperoxycarbonate 10V, Positive-QTOFsplash10-0a4i-4900000000-3d4c3466b231ad0bf91f2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 20V, Positive-QTOFsplash10-08fs-9300000000-42aa4edcf7c7160bf73b2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 40V, Positive-QTOFsplash10-01ta-9000000000-7fc7e13c41766540862e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 10V, Negative-QTOFsplash10-08fr-9400000000-4aaaa71db679ec8b8e5a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 20V, Negative-QTOFsplash10-0a4i-5900000000-a15fe3940b14e2ad111e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 40V, Negative-QTOFsplash10-08fr-9400000000-0ee8340cee4035e7ed832019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 10V, Positive-QTOFsplash10-0a4i-6900000000-e3b6292d882a7811c7f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 20V, Positive-QTOFsplash10-01p7-9000000000-4c1a40e7bc56370fc5f02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 40V, Positive-QTOFsplash10-0007-9000000000-97bd0d08891ac24616b12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 10V, Negative-QTOFsplash10-0a4i-0900000000-1b29a3f13511e56bcbeb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 20V, Negative-QTOFsplash10-08fr-9800000000-2c33daf47c1b1acddfe62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - nitrosoperoxycarbonate 40V, Negative-QTOFsplash10-03di-9000000000-8c9248f9c4b7a86e34592021-09-22Wishart 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+H]+)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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID26332856
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53356678
PDB IDNot Available
ChEBI ID62750
Food Biomarker OntologyNot Available
VMH IDCE6000
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pavlovic R, Santaniello E: Peroxynitrite and nitrosoperoxycarbonate, a tightly connected oxidizing-nitrating couple in the reactive nitrogen-oxygen species family: new perspectives for protection from radical-promoted injury by flavonoids. J Pharm Pharmacol. 2007 Dec;59(12):1687-95. [PubMed:18053331 ]
  2. Son J, Pang B, McFaline JL, Taghizadeh K, Dedon PC: Surveying the damage: the challenges of developing nucleic acid biomarkers of inflammation. Mol Biosyst. 2008 Sep;4(9):902-8. doi: 10.1039/b719411k. Epub 2008 Jul 9. [PubMed:18704228 ]