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Showing metabocard for (Z)-2-methyl-peroxyaminoacrylate (HMDB0304002)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:20:17 UTC
Update Date2021-09-24 06:20:17 UTC
HMDB IDHMDB0304002
Secondary Accession NumbersNone
Metabolite Identification
Common Name(Z)-2-methyl-peroxyaminoacrylate
Description(z)-2-methyl-peroxyaminoacrylate, also known as (Z)-2-hydroxy-3-peroxyaminoacrylic acid, is a member of the class of compounds known as peroxycarboxylic acids. Peroxycarboxylic acids are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group) (z)-2-methyl-peroxyaminoacrylate is soluble (in water) and a very weakly acidic compound (based on its pKa). (z)-2-methyl-peroxyaminoacrylate can be found in a number of food items such as common buckwheat, alaska blueberry, tinda, and common pea, which makes (z)-2-methyl-peroxyaminoacrylate a potential biomarker for the consumption of these food products (z)-2-methyl-peroxyaminoacrylate may be a unique E.coli metabolite.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304002 ((Z)-2-methyl-peroxyaminoacrylate)


  Mrv0541 10101211172D          

  9  8  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
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3D MOL for HMDB0304002 ((Z)-2-methyl-peroxyaminoacrylate)

HMDB0304002
     RDKit          3D
(Z)-2-methyl-peroxyaminoacrylate
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.4211   -1.8672   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.3832   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    0.3166   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.7382   -0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    0.2941   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    1.5446    0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -0.4380    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    0.0909    0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -2.3304    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -2.1982   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -2.2043   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -0.1827   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    2.3445   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    2.1973    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    1.0778    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0304002 ((Z)-2-methyl-peroxyaminoacrylate)


  Mrv0541 10101211172D          

  9  8  0  0  0  0            999 V2000
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    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
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304002

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(N)=C(/C)C(=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-

> <INCHI_KEY>
DYYSAMFOJRGAMQ-IHWYPQMZSA-N

> <FORMULA>
C4H7NO3

> <MOLECULAR_WEIGHT>
117.1033

> <EXACT_MASS>
117.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.598872528972912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-amino-2-methylprop-2-eneperoxoic acid

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
-0.1467260036666666

> <ALOGPS_LOGS>
-0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.359317465366349

> <JCHEM_PKA_STRONGEST_BASIC>
3.7096961901667274

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
26.920700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-amino-2-methylprop-2-eneperoxoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304002 ((Z)-2-methyl-peroxyaminoacrylate)

HMDB0304002
     RDKit          3D
(Z)-2-methyl-peroxyaminoacrylate
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.4211   -1.8672   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -0.3832   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    0.3166   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    1.7382   -0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    0.2941   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    1.5446    0.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0348   -0.4380    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    0.0909    0.4599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -2.3304    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -2.1982   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037   -2.2043   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -0.1827   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6629    2.3445   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712    2.1973    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013    1.0778    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0304002 ((Z)-2-methyl-peroxyaminoacrylate)

HEADER    PROTEIN                                 10-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    3    5    9                                                  
CONECT    3    1    2    4                                                  
CONECT    4    3    6    8                                                  
CONECT    5    2                                                            
CONECT    6    4                                                            
CONECT    7    8                                                            
CONECT    8    4    7                                                       
CONECT    9    2                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0304002 ((Z)-2-methyl-peroxyaminoacrylate)

COMPND    HMDB0304002
HETATM    1  C1  UNL     1      -0.421  -1.867  -0.377  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.376  -0.383  -0.312  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.479   0.317  -0.517  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.474   1.738  -0.462  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.878   0.294  -0.023  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.938   1.545   0.037  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.035  -0.438   0.192  1.00  0.00           O  
HETATM    8  O3  UNL     1       3.214   0.091   0.460  1.00  0.00           O  
HETATM    9  H1  UNL     1      -0.370  -2.330   0.629  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.294  -2.198  -0.964  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.504  -2.204  -0.919  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.422  -0.183  -0.734  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.663   2.345  -1.290  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.271   2.197   0.452  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.201   1.078   0.257  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    5
CONECT    3    4   12
CONECT    4   13   14
CONECT    5    6    6    7
CONECT    7    8
CONECT    8   15
END
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SMILES for HMDB0304002 ((Z)-2-methyl-peroxyaminoacrylate)

[H]\C(N)=C(/C)C(=O)OO
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INCHI for HMDB0304002 ((Z)-2-methyl-peroxyaminoacrylate)

InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Z)-2-Methyl-3-peroxyaminoacrylateChEBI
(Z)-2-Methyl-3-peroxyaminoacrylic acidGenerator
(Z)-2-Methyl-3-aminoperacrylateGenerator
(Z)-2-Hydroxy-3-peroxyaminoacrylateChEBI
(Z)-2-Hydroxy-3-peroxyaminoacrylic acidGenerator
(Z)-2-Methyl-peroxyaminoacrylic acidGenerator
(Z)-2-Methylperoxyaminoacrylic acidGenerator
Chemical FormulaC4H7NO3
Average Molecular Weight117.1033
Monoisotopic Molecular Weight117.042593095
IUPAC Name(2Z)-3-amino-2-methylprop-2-eneperoxoic acid
Traditional Name(2Z)-3-amino-2-methylprop-2-eneperoxoic acid
CAS Registry NumberNot Available
SMILES
[H]\C(N)=C(/C)C(=O)OO
InChI Identifier
InChI=1S/C4H7NO3/c1-3(2-5)4(6)8-7/h2,7H,5H2,1H3/b3-2-
InChI KeyDYYSAMFOJRGAMQ-IHWYPQMZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as peroxycarboxylic acids. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassPeroxycarboxylic acids and derivatives
Direct ParentPeroxycarboxylic acids
Alternative Parents
Substituents
  • Peroxycarboxylic acid
  • Vinylogous amide
  • Amino acid or derivatives
  • Carboxylic acid salt
  • Hydroperoxide
  • Enamine
  • Monocarboxylic acid or derivatives
  • Peroxol
  • Allylamine
  • Organic oxide
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Amine
  • Primary aliphatic amine
  • Organic oxygen compound
  • Primary amine
  • Organic salt
  • Carbonyl group
  • Hydrocarbon derivative
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.35ALOGPS
logP-0.15ChemAxon
logS-0.05ALOGPS
pKa (Strongest Acidic)7.36ChemAxon
pKa (Strongest Basic)3.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.92 m³·mol⁻¹ChemAxon
Polarizability10.6 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
AllCCS[M+H]+129.2932859911
AllCCS[M+H-H2O]+125.08132859911
AllCCS[M+Na]+134.34632859911
AllCCS[M+NH4]+133.21432859911
AllCCS[M-H]-123.24632859911
AllCCS[M+Na-2H]-126.52132859911
AllCCS[M+HCOO]-130.14432859911
DeepCCS[M+H]+124.23830932474
DeepCCS[M-H]-121.29930932474
DeepCCS[M-2H]-158.16830932474
DeepCCS[M+Na]+133.09630932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.5018 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.3 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid548.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid366.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid54.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid244.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid81.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid295.1 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 Acid241.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)757.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid625.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid675.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid218.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid327.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate664.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA507.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water422.1 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(Z)-2-methyl-peroxyaminoacrylate,1TMS,isomer #1C/C(=C/N[Si](C)(C)C)C(=O)OO1300.6Semi standard non polar33892256
(Z)-2-methyl-peroxyaminoacrylate,1TMS,isomer #1C/C(=C/N[Si](C)(C)C)C(=O)OO1308.8Standard non polar33892256
(Z)-2-methyl-peroxyaminoacrylate,1TMS,isomer #1C/C(=C/N[Si](C)(C)C)C(=O)OO1902.7Standard polar33892256
(Z)-2-methyl-peroxyaminoacrylate,2TMS,isomer #1C/C(=C/N([Si](C)(C)C)[Si](C)(C)C)C(=O)OO1477.1Semi standard non polar33892256
(Z)-2-methyl-peroxyaminoacrylate,2TMS,isomer #1C/C(=C/N([Si](C)(C)C)[Si](C)(C)C)C(=O)OO1412.1Standard non polar33892256
(Z)-2-methyl-peroxyaminoacrylate,2TMS,isomer #1C/C(=C/N([Si](C)(C)C)[Si](C)(C)C)C(=O)OO1734.4Standard polar33892256
(Z)-2-methyl-peroxyaminoacrylate,1TBDMS,isomer #1C/C(=C/N[Si](C)(C)C(C)(C)C)C(=O)OO1536.0Semi standard non polar33892256
(Z)-2-methyl-peroxyaminoacrylate,1TBDMS,isomer #1C/C(=C/N[Si](C)(C)C(C)(C)C)C(=O)OO1526.2Standard non polar33892256
(Z)-2-methyl-peroxyaminoacrylate,1TBDMS,isomer #1C/C(=C/N[Si](C)(C)C(C)(C)C)C(=O)OO1978.1Standard polar33892256
(Z)-2-methyl-peroxyaminoacrylate,2TBDMS,isomer #1C/C(=C/N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OO1888.4Semi standard non polar33892256
(Z)-2-methyl-peroxyaminoacrylate,2TBDMS,isomer #1C/C(=C/N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OO1780.3Standard non polar33892256
(Z)-2-methyl-peroxyaminoacrylate,2TBDMS,isomer #1C/C(=C/N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OO1890.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate GC-MS (TMS_1_1) - 70eV, PositiveNot Available2022-08-08Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 10V, Positive-QTOFsplash10-067i-9800000000-85c460292b4daaabdd312015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 20V, Positive-QTOFsplash10-05o0-9200000000-b5da1624185ddca33d032015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 40V, Positive-QTOFsplash10-0a6r-9000000000-d7bcd160e640a4faf27a2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 10V, Negative-QTOFsplash10-014i-3900000000-aa48dc8acc25f56519232015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 20V, Negative-QTOFsplash10-0159-9500000000-c1cce8096eb976a6f11b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 40V, Negative-QTOFsplash10-0uyi-9000000000-96cc642ea5aae042e2d12015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 10V, Positive-QTOFsplash10-001i-9100000000-ff794d5b0dee2ae71c182021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 20V, Positive-QTOFsplash10-0a4i-9000000000-e72e92c1dbcd2e48e59d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 40V, Positive-QTOFsplash10-000i-9000000000-2b671d7ac52b830cbafd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 10V, Negative-QTOFsplash10-0002-9200000000-42f0a2ebd8b75ef48eaa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 20V, Negative-QTOFsplash10-001j-9100000000-04957a91bf9579c747c92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-2-methyl-peroxyaminoacrylate 40V, Negative-QTOFsplash10-0zfr-9000000000-ee4f7adb0930dde995d12021-10-21Wishart 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 IDFDB030178
KNApSAcK IDNot Available
Chemspider ID26333052
KEGG Compound IDC20250
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56927732
PDB IDNot Available
ChEBI ID63250
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