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Showing metabocard for Enbucrilate (HMDB0249472)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:59:07 UTC
Update Date2021-09-26 23:00:23 UTC
HMDB IDHMDB0249472
Secondary Accession NumbersNone
Metabolite Identification
Common NameEnbucrilate
DescriptionEnbucrilate, also known as histoacryl or enbucrilic acid, belongs to the class of organic compounds known as cyanoacrylates. These are organonitrogen compounds containing an acrylic acid ester, which carries a nitrile group. They have the general structure ROC(=O)C(=C)C#N, where R is an organic group. The binding of cyanide to this cytochrome prevents transport of electrons from cytochrome c oxidase to oxygen. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. Enbucrilate is an extremely weak basic (essentially neutral) compound (based on its pKa). Enbucrilate is a potentially toxic compound. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. Oxygen therapy can also be administered. Organic nitriles decompose into cyanide ions both in vivo and in vitro. This compound has been identified in human blood as reported by (PMID: 31557052 ). Enbucrilate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Enbucrilate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249472 (Enbucrilate)


  Mrv0541 02241204362D          

 11 10  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
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3D MOL for HMDB0249472 (Enbucrilate)

HMDB0249472
     RDKit          3D
Enbucrilate
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.3371    1.3252   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.0878    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -0.5190    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -1.0016    0.5235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -0.6469    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.8101    0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -0.0647    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.7472    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    0.2162    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -0.4338    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    0.5867   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.7932   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    1.8567   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -1.6546   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -1.0922    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.4344   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.1266    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.3035   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -0.7254    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    0.5238    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    1.5981    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    0.4502   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  3  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
M  END
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3D SDF for HMDB0249472 (Enbucrilate)


  Mrv0541 02241204362D          

 11 10  0  0  0  0            999 V2000
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 N   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249472

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC(=O)C(=C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3

> <INCHI_KEY>
JJJFUHOGVZWXNQ-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.1784

> <EXACT_MASS>
153.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.404551454195584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 2-cyanoprop-2-enoate

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.0479323183333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.18905839280526

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
40.98770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl cyanoacrylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0249472 (Enbucrilate)

HMDB0249472
     RDKit          3D
Enbucrilate
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.3371    1.3252   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    0.0878    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107   -0.5190    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435   -1.0016    0.5235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882   -0.6469    0.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.8101    0.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -0.0647    0.1675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.7472    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3687    0.2162    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -0.4338    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841    0.5867   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.7932   -0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2419    1.8567   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913   -1.6546   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -1.0922    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.4344   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.1266    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.3035   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -0.7254    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    0.5238    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    1.5981    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686    0.4502   -1.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  3  0
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  8 14  1  0
  8 15  1  0
  9 16  1  0
  9 17  1  0
 10 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0249472 (Enbucrilate)

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  C   UNK     0       5.596  -4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264  -4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.931  -4.771   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.265  -2.461   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598  -6.311   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.266  -3.231   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0249472 (Enbucrilate)

COMPND    HMDB0249472
HETATM    1  C1  UNL     1       3.337   1.325  -0.357  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.403   0.088   0.104  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.711  -0.519   0.327  1.00  0.00           C  
HETATM    4  N1  UNL     1       5.744  -1.002   0.524  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.188  -0.647   0.381  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.257  -1.810   0.815  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.965  -0.065   0.168  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.250  -0.747   0.425  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.369   0.216   0.069  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.733  -0.434   0.315  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.784   0.587  -0.062  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.398   1.793  -0.529  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.242   1.857  -0.557  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.291  -1.655  -0.210  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.330  -1.092   1.469  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.340   0.434  -1.018  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.333   1.127   0.701  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.872  -1.303  -0.362  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.849  -0.725   1.374  1.00  0.00           H  
HETATM   20  H9  UNL     1      -4.671   0.524   0.613  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.355   1.598   0.023  1.00  0.00           H  
HETATM   22  H11 UNL     1      -4.069   0.450  -1.133  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    5
CONECT    3    4    4    4
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   14   15
CONECT    9   10   16   17
CONECT   10   11   18   19
CONECT   11   20   21   22
END
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SMILES for HMDB0249472 (Enbucrilate)

CCCCOC(=O)C(=C)C#N
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INCHI for HMDB0249472 (Enbucrilate)

InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Butyl 2-cyanoacrylate polymersKegg
HistoacrylKegg
Butyl 2-cyanoacrylic acid polymersGenerator
Enbucrilic acidGenerator
Butyl cyanoacrylic acidGenerator
ChirurcollMeSH
Cyanoacrylate, polybutylMeSH
EnbucrylateMeSH
Ligament-fimomedMeSH
N-Butyl-2-cyanoacrylateMeSH
2 CyanobutylacrylateMeSH
Butyl 2 cyanacrylateMeSH
ButylcyanoacrylateMeSH
EnbucrilateMeSH
Enbucrilate, homopolymerMeSH
FimomedMeSH
HistacrylMeSH
KanokonlitMeSH
NBCA compoundMeSH
Histoacryl blueMeSH
2-CyanobutylacrylateMeSH
Butyl 2-cyanacrylateMeSH
Homopolymer enbucrilateMeSH
Histoacryl N-blauMeSH
Braun brand OF enbucrilateMeSH
N-Butyl-cyanoacrylateMeSH
Polybutyl cyanoacrylateMeSH
Butyl 2-cyanacrylatesMeSH
Cyanoacrylates, polybutylMeSH
Enbucrilates, homopolymerMeSH
Histoacryl N blauMeSH
Poly(isobutyl cyanoacrylate)MeSH
Polyisobutyl cyanoacrylateMeSH
Cyanoacrylate, polyisobutylMeSH
EnbucrilatesMeSH
N-Butyl-cyanoacrylatesMeSH
N-Butyl-2-cyanoacrylatesMeSH
PolyisobutylcyanoacrylateMeSH
Cyanoacrylates, polyisobutylMeSH
EnbucrylatesMeSH
NBCA compoundsMeSH
PolyisobutylcyanoacrylatesMeSH
N Butyl 2 cyanoacrylateMeSH
2-CyanobutylacrylatesMeSH
ButylcyanoacrylatesMeSH
HistacrylsMeSH
HistoacrylsMeSH
N Butyl cyanoacrylateMeSH
Polybutyl cyanoacrylatesMeSH
Polyisobutyl cyanoacrylatesMeSH
Chemical FormulaC8H11NO2
Average Molecular Weight153.1784
Monoisotopic Molecular Weight153.078978601
IUPAC Namebutyl 2-cyanoprop-2-enoate
Traditional Namebutyl cyanoacrylate
CAS Registry NumberNot Available
SMILES
CCCCOC(=O)C(=C)C#N
InChI Identifier
InChI=1S/C8H11NO2/c1-3-4-5-11-8(10)7(2)6-9/h2-5H2,1H3
InChI KeyJJJFUHOGVZWXNQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyanoacrylates. These are organonitrogen compounds containing an acrylic acid ester, which carries a nitrile group. They have the general structure ROC(=O)C(=C)C#N, where R is an organic group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCyanoacrylates
Alternative Parents
Substituents
  • Cyanoacrylic acid ester
  • Nitrile
  • Carbonitrile
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP1.76ALOGPS
logP2.05ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area50.09 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.99 m³·mol⁻¹ChemAxon
Polarizability16.4 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
DeepCCS[M+H]+140.65330932474
DeepCCS[M-H]-137.60230932474
DeepCCS[M-2H]-174.98730932474
DeepCCS[M+Na]+150.04230932474
AllCCS[M+H]+136.432859911
AllCCS[M+H-H2O]+132.532859911
AllCCS[M+NH4]+140.132859911
AllCCS[M+Na]+141.132859911
AllCCS[M-H]-135.132859911
AllCCS[M+Na-2H]-137.132859911
AllCCS[M+HCOO]-139.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.7816 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.52 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2045.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid515.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid189.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid338.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid556.4 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 Acid675.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)192.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1192.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid423.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1343.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid377.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid411.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate522.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA491.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water64.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EnbucrilateCCCCOC(=O)C(=C)C#N1700.0Standard polar33892256
EnbucrilateCCCCOC(=O)C(=C)C#N1089.8Standard non polar33892256
EnbucrilateCCCCOC(=O)C(=C)C#N1131.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Enbucrilate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-de89b24c0ed69a3b22c32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Enbucrilate 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 - Enbucrilate 10V, Positive-QTOFsplash10-0udi-6900000000-ad22fa5afcedd1d434fc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enbucrilate 20V, Positive-QTOFsplash10-0zfr-9200000000-ade990bf211784733d892016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enbucrilate 40V, Positive-QTOFsplash10-0udi-9000000000-1074e0a0eb69e6af6c372016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enbucrilate 10V, Negative-QTOFsplash10-0udi-3900000000-9206b3487be1b0c83a202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enbucrilate 20V, Negative-QTOFsplash10-0udj-9200000000-0c4adeabffe726c2e9352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enbucrilate 40V, Negative-QTOFsplash10-0udi-9000000000-b6af25e2c5a175a883ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enbucrilate 10V, Positive-QTOFsplash10-0uei-9200000000-1998dc145177e9e722b32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enbucrilate 20V, Positive-QTOFsplash10-0udi-9000000000-664865b47a0d1e5318a52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enbucrilate 40V, Positive-QTOFsplash10-0udi-9000000000-04aaa05a3fd8a1c8055a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enbucrilate 10V, Negative-QTOFsplash10-0udi-6900000000-af198457c4127b7be4442021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enbucrilate 20V, Negative-QTOFsplash10-0f6t-9100000000-a598a52ee9d376dd53242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Enbucrilate 40V, Negative-QTOFsplash10-0udi-9000000000-e9bd5508fc3e0d49e47f2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB12358
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC13415
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkButyl cyanoacrylate
METLIN IDNot Available
PubChem Compound23087
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]