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Showing metabocard for 5-Oxo-2(5H)-isoxazolepropanenitrile (HMDB0031338)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:24 UTC
Update Date2023-02-21 17:20:25 UTC
HMDB IDHMDB0031338
Secondary Accession Numbers
  • HMDB31338
Metabolite Identification
Common Name5-Oxo-2(5H)-isoxazolepropanenitrile
Description5-Oxo-2(5H)-isoxazolepropanenitrile belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively. 5-Oxo-2(5H)-isoxazolepropanenitrile has been detected, but not quantified in, common peas (Pisum sativum) and pulses. This could make 5-oxo-2(5H)-isoxazolepropanenitrile a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Oxo-2(5H)-isoxazolepropanenitrile.
Structure
Data?1677000025
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031338 (5-Oxo-2(5H)-isoxazolepropanenitrile)


  Mrv0541 05061305532D          

 10 10  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  3  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0031338 (5-Oxo-2(5H)-isoxazolepropanenitrile)

HMDB0031338
     RDKit          3D
5-Oxo-2(5H)-isoxazolepropanenitrile
 16 16  0  0  0  0  0  0  0  0999 V2000
    4.2514    0.6262   -0.1584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    0.6901   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    0.7787   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -0.4015    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -0.4045    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    0.1816    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -0.0861    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.8380   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   -1.2663   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.9896   -0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    1.7326   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.6848   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -1.3145   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -0.3755    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.7419    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    0.2402    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  5  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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3D SDF for HMDB0031338 (5-Oxo-2(5H)-isoxazolepropanenitrile)


  Mrv0541 05061305532D          

 10 10  0  0  0  0            999 V2000
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    4.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  3  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031338

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1ON(CCC#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2

> <INCHI_KEY>
DNSSEQBYSHSUGR-UHFFFAOYSA-N

> <FORMULA>
C6H6N2O2

> <MOLECULAR_WEIGHT>
138.124

> <EXACT_MASS>
138.042927446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.867870595075516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)propanenitrile

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-0.36262986533333336

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8834531455217007

> <JCHEM_POLAR_SURFACE_AREA>
53.33

> <JCHEM_REFRACTIVITY>
33.7369

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-oxo-1,2-oxazol-2-yl)propanenitrile

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031338 (5-Oxo-2(5H)-isoxazolepropanenitrile)

HMDB0031338
     RDKit          3D
5-Oxo-2(5H)-isoxazolepropanenitrile
 16 16  0  0  0  0  0  0  0  0999 V2000
    4.2514    0.6262   -0.1584 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    0.6901   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    0.7787   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   -0.4015    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4148   -0.4045    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    0.1816    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527   -0.0861    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.8380   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   -1.2663   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.9896   -0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    1.7326   -0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097    0.6848   -1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -1.3145   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -0.3755    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.7419    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691    0.2402    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10  5  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
M  END
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PDB for HMDB0031338 (5-Oxo-2(5H)-isoxazolepropanenitrile)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.393   7.470   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    8                                                       
CONECT    6    2    9   10                                                  
CONECT    7    3                                                            
CONECT    8    4    5   10                                                  
CONECT    9    6                                                            
CONECT   10    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0031338 (5-Oxo-2(5H)-isoxazolepropanenitrile)

COMPND    HMDB0031338
HETATM    1  N1  UNL     1       4.251   0.626  -0.158  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.097   0.690  -0.300  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.649   0.779  -0.495  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.029  -0.401   0.216  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.415  -0.405   0.081  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.304   0.182   0.908  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.553  -0.086   0.381  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.347  -0.838  -0.763  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.277  -1.266  -1.510  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.061  -0.990  -0.882  1.00  0.00           O  
HETATM   11  H1  UNL     1       1.239   1.733  -0.107  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.410   0.685  -1.566  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.445  -1.315  -0.273  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.352  -0.375   1.284  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.047   0.742   1.797  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.469   0.240   0.803  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6   10
CONECT    6    7    7   15
CONECT    7    8   16
CONECT    8    9    9   10
END
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SMILES for HMDB0031338 (5-Oxo-2(5H)-isoxazolepropanenitrile)

O=C1ON(CCC#N)C=C1
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INCHI for HMDB0031338 (5-Oxo-2(5H)-isoxazolepropanenitrile)

InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(2-Cyanoethyl)-3-isoxazolin-5-oneHMDB
2-(2-Cyanoethyl)isoxazolin-5-oneHMDB
4-MethoxylonchocarpinHMDB
5-oxo-2(5H)-Isoxazolepropanenitrile, 9ciHMDB
Chemical FormulaC6H6N2O2
Average Molecular Weight138.124
Monoisotopic Molecular Weight138.042927446
IUPAC Name3-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)propanenitrile
Traditional Name3-(5-oxo-1,2-oxazol-2-yl)propanenitrile
CAS Registry Number51580-99-5
SMILES
O=C1ON(CCC#N)C=C1
InChI Identifier
InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2
InChI KeyDNSSEQBYSHSUGR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoxazoles. These are heterocyclic organic compounds containing an isoxazole moiety, with a structure characterized by a five-member aromatic ring with one oxygen atom and one nitrogen atom at ring positions 1 and 2, respectively.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassIsoxazoles
Direct ParentIsoxazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Vinylogous amide
  • Isoxazole
  • Oxacycle
  • Azacycle
  • Nitrile
  • Carbonitrile
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
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 Solubility24.3 g/LALOGPS
logP0.17ALOGPS
logP-0.36ChemAxon
logS-0.75ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.33 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.74 m³·mol⁻¹ChemAxon
Polarizability12.87 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]+127.31431661259
DarkChem[M-H]-126.01331661259
DeepCCS[M+H]+125.18530932474
DeepCCS[M-H]-121.76330932474
DeepCCS[M-2H]-158.95530932474
DeepCCS[M+Na]+134.06430932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.432859911
AllCCS[M+Na]+134.632859911
AllCCS[M-H]-127.432859911
AllCCS[M+Na-2H]-129.132859911
AllCCS[M+HCOO]-131.032859911

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, 2022.1.94 minutes32390414
Predicted by Siyang on May 30, 202210.4424 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.11 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid42.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1272.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid346.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid106.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid216.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid74.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid293.4 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 Acid369.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)124.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid738.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid226.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid983.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid225.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid263.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate477.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA315.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water157.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Oxo-2(5H)-isoxazolepropanenitrileO=C1ON(CCC#N)C=C11933.3Standard polar33892256
5-Oxo-2(5H)-isoxazolepropanenitrileO=C1ON(CCC#N)C=C11277.8Standard non polar33892256
5-Oxo-2(5H)-isoxazolepropanenitrileO=C1ON(CCC#N)C=C11347.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ug1-9100000000-a6ee87371b50e8863aeb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 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 - 5-Oxo-2(5H)-isoxazolepropanenitrile 10V, Positive-QTOFsplash10-00di-3900000000-81524f2d534cceca27692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 20V, Positive-QTOFsplash10-0fe0-4900000000-7f132f91b17c2ac5c4c22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 40V, Positive-QTOFsplash10-0udi-9000000000-94e6f60da2e1a2bc813a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 10V, Negative-QTOFsplash10-000i-6900000000-ee03fc7ebc7ba056cf3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 20V, Negative-QTOFsplash10-000i-8900000000-192193ac0fbaf4dd70c02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 40V, Negative-QTOFsplash10-0ftf-9000000000-5b707331d5ceeae630792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 10V, Positive-QTOFsplash10-0f79-4900000000-ae10d1c580a73ee8e2792021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 20V, Positive-QTOFsplash10-01p9-8900000000-8b7aacd91638847882562021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 40V, Positive-QTOFsplash10-0006-9100000000-b76797690a0a2b51fb6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 10V, Negative-QTOFsplash10-00lr-9100000000-51affcbb31720e65241a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 20V, Negative-QTOFsplash10-0159-9000000000-518314eccadbc81ea0c02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Oxo-2(5H)-isoxazolepropanenitrile 40V, Negative-QTOFsplash10-014i-9000000000-ba6ed40adf043fc6a5202021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB003402
KNApSAcK IDC00055434
Chemspider ID149543
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound171055
PDB IDNot Available
ChEBI ID173579
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .