Hmdb loader

Showing metabocard for N-Nitroso-3-hydroxypyrrolidine (HMDB0061163)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:51:53 UTC
Update Date2023-02-21 17:30:21 UTC
HMDB IDHMDB0061163
Secondary Accession Numbers
  • HMDB61163
Metabolite Identification
Common NameN-Nitroso-3-hydroxypyrrolidine
DescriptionN-Nitroso-3-hydroxypyrrolidine is a metabolite of piperazine. Piperazine is an organic compound that consists of a six-membered ring containing two opposing nitrogen atoms. Piperazine exists as small alkaline deliquescent crystals with a saline taste. The piperazines are a broad class of chemical compounds, many with important pharmacological properties, which contain a core piperazine functional group. (Wikipedia)
Structure
Data?1677000621
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061163 (N-Nitroso-3-hydroxypyrrolidine)

34834-67-8.mol
  Mrv0541 07221312512D          

  8  8  0  0  0  0            999 V2000
    0.3367   -0.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  1  6  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061163 (N-Nitroso-3-hydroxypyrrolidine)

HMDB0061163
     RDKit          3D
N-Nitroso-3-hydroxypyrrolidine
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.0309   -1.1270    0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.7279    1.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -0.1950    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    1.0048   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    0.6904   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    0.1104    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.4849   -0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -0.7840    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    1.1707   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    1.8921    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.0933   -1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    1.5852   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    0.9789    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -1.3321   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -1.7960    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.8922    1.9108 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  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
M  END
Download

3D SDF for HMDB0061163 (N-Nitroso-3-hydroxypyrrolidine)

34834-67-8.mol
  Mrv0541 07221312512D          

  8  8  0  0  0  0            999 V2000
    0.3367   -0.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    0.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479    0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578   -0.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    0.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  1  6  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061163

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCN(C1)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2

> <INCHI_KEY>
XDZKGLWJXJTZJZ-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O2

> <MOLECULAR_WEIGHT>
116.1185

> <EXACT_MASS>
116.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.907569695865085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-nitrosopyrrolidin-3-ol

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-0.7032863239999999

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.770680303688788

> <JCHEM_PKA_STRONGEST_BASIC>
3.210559214223714

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
28.909399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-nitrosopyrrolidin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061163 (N-Nitroso-3-hydroxypyrrolidine)

HMDB0061163
     RDKit          3D
N-Nitroso-3-hydroxypyrrolidine
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.0309   -1.1270    0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.7279    1.1675 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -0.1950    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    1.0048   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    0.6904   -1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    0.1104    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.4849   -0.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905   -0.7840    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    1.1707   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548    1.8921    0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.0933   -1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    1.5852   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    0.9789    0.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -1.3321   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -1.7960    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522   -0.8922    1.9108 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  1  0
  6  7  1  0
  6  8  1  0
  8  3  1  0
  4  9  1  0
  4 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  8 16  1  0
M  END
Download

PDB for HMDB0061163 (N-Nitroso-3-hydroxypyrrolidine)

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 34834-67-8.mol                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  N   UNK     0       0.629  -0.555   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.836  -1.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.741   0.215   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.836   1.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.629   0.985   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.875  -1.460   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       3.281  -0.834   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -3.281   0.215   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    7    1                                                       
CONECT    7    6                                                            
CONECT    8    3                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
Download

3D PDB for HMDB0061163 (N-Nitroso-3-hydroxypyrrolidine)

COMPND    HMDB0061163
HETATM    1  O1  UNL     1       3.031  -1.127   0.320  1.00  0.00           O  
HETATM    2  N1  UNL     1       2.182  -0.728   1.167  1.00  0.00           N  
HETATM    3  N2  UNL     1       1.005  -0.195   0.632  1.00  0.00           N  
HETATM    4  C1  UNL     1       0.918   1.005  -0.179  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.341   0.690  -1.002  1.00  0.00           C  
HETATM    6  C3  UNL     1      -1.219   0.110   0.078  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.359  -0.485  -0.384  1.00  0.00           O  
HETATM    8  C4  UNL     1      -0.291  -0.784   0.825  1.00  0.00           C  
HETATM    9  H1  UNL     1       1.777   1.171  -0.823  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.655   1.892   0.430  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.021  -0.093  -1.726  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.748   1.585  -1.474  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.533   0.979   0.722  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.235  -1.332  -0.849  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.268  -1.796   0.351  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.552  -0.892   1.911  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3
CONECT    3    4    8
CONECT    4    5    9   10
CONECT    5    6   11   12
CONECT    6    7    8   13
CONECT    7   14
CONECT    8   15   16
END
Download

SMILES for HMDB0061163 (N-Nitroso-3-hydroxypyrrolidine)

OC1CCN(C1)N=O
Download

INCHI for HMDB0061163 (N-Nitroso-3-hydroxypyrrolidine)

InChI=1S/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Hydroxy-1-nitrosopyrrolidineHMDB
N-nitroso-3-HydroxypyrrolidineMeSH
Chemical FormulaC4H8N2O2
Average Molecular Weight116.1185
Monoisotopic Molecular Weight116.05857751
IUPAC Name1-nitrosopyrrolidin-3-ol
Traditional Name1-nitrosopyrrolidin-3-ol
CAS Registry NumberNot Available
SMILES
OC1CCN(C1)N=O
InChI Identifier
InChI=1S/C4H8N2O2/c7-4-1-2-6(3-4)5-8/h4,7H,1-3H2
InChI KeyXDZKGLWJXJTZJZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassNot Available
Direct ParentPyrrolidines
Alternative Parents
Substituents
  • Pyrrolidine
  • Organic n-nitroso compound
  • Secondary alcohol
  • Organic nitroso compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
Water Solubility137 g/LALOGPS
logP-1.1ALOGPS
logP-0.7ChemAxon
logS0.07ALOGPS
pKa (Strongest Acidic)14.77ChemAxon
pKa (Strongest Basic)3.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.9 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.91 m³·mol⁻¹ChemAxon
Polarizability10.91 ųChemAxon
Number of Rings1ChemAxon
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]+122.81531661259
DarkChem[M-H]-116.52131661259
DeepCCS[M+H]+124.95130932474
DeepCCS[M-H]-122.93930932474
DeepCCS[M-2H]-158.7630932474
DeepCCS[M+Na]+133.21530932474
AllCCS[M+H]+125.532859911
AllCCS[M+H-H2O]+120.732859911
AllCCS[M+NH4]+129.932859911
AllCCS[M+Na]+131.232859911
AllCCS[M-H]-122.232859911
AllCCS[M+Na-2H]-124.832859911
AllCCS[M+HCOO]-127.732859911

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, 2022.1.29 minutes32390414
Predicted by Siyang on May 30, 20228.8693 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.93 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid734.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid333.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid105.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid211.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid277.6 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 Acid313.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)235.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid643.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid161.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid900.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid220.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid234.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate583.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA304.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water161.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Nitroso-3-hydroxypyrrolidineOC1CCN(C1)N=O2059.1Standard polar33892256
N-Nitroso-3-hydroxypyrrolidineOC1CCN(C1)N=O1119.5Standard non polar33892256
N-Nitroso-3-hydroxypyrrolidineOC1CCN(C1)N=O1352.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Nitroso-3-hydroxypyrrolidine,1TMS,isomer #1C[Si](C)(C)OC1CCN(N=O)C11386.9Semi standard non polar33892256
N-Nitroso-3-hydroxypyrrolidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1CCN(N=O)C11620.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitroso-3-hydroxypyrrolidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-9000000000-c49a27eb98605985822f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitroso-3-hydroxypyrrolidine GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9700000000-b8bb6d7f9811e7f230c42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 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 - N-Nitroso-3-hydroxypyrrolidine 10V, Positive-QTOFsplash10-0002-9200000000-08e527b83ac01a23616e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 20V, Positive-QTOFsplash10-0002-9000000000-0a749573b0435e0988d62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 40V, Positive-QTOFsplash10-014l-9000000000-71b6ec51e247e14444a32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 10V, Negative-QTOFsplash10-014i-4900000000-ea4adc6e9a90e6f7d9512017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 20V, Negative-QTOFsplash10-0002-9200000000-86746d55d8e8abb8f87f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 40V, Negative-QTOFsplash10-0a4i-9000000000-ae6f53e6a79314a78ef42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 10V, Negative-QTOFsplash10-014i-7900000000-e0f85c8b5776f21b78e12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 20V, Negative-QTOFsplash10-0002-9100000000-cd295a4771ac30a6beac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 40V, Negative-QTOFsplash10-0006-9000000000-93b9e9485f622da6a3992021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 10V, Positive-QTOFsplash10-014i-3900000000-6079d685353b20b561de2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 20V, Positive-QTOFsplash10-01ba-9400000000-dd867f412046abd49e202021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Nitroso-3-hydroxypyrrolidine 40V, Positive-QTOFsplash10-0a4m-9000000000-0b125d39e40c73a3428f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3034827
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 ReferencesNot Available