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Showing metabocard for 3-(4-Methylphenyl)oxiranecarboxylic acid (HMDB0030903)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:45 UTC
Update Date2022-03-07 02:52:44 UTC
HMDB IDHMDB0030903
Secondary Accession Numbers
  • HMDB30903
Metabolite Identification
Common Name3-(4-Methylphenyl)oxiranecarboxylic acid
Description3-(4-Methylphenyl)oxiranecarboxylic acid belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. Based on a literature review very few articles have been published on 3-(4-Methylphenyl)oxiranecarboxylic acid.
Structure
Data?1563862055
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030903 (3-(4-Methylphenyl)oxiranecarboxylic acid)


  Mrv0541 05061305352D          

 13 14  0  0  0  0            999 V2000
    5.8263   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030903 (3-(4-Methylphenyl)oxiranecarboxylic acid)

HMDB0030903
     RDKit          3D
3-(4-Methylphenyl)oxiranecarboxylic acid
 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.0537   -0.0169   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    0.0518    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    0.3528    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.4084    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.1715    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.2430    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    0.9573   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -0.4075   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6526   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -1.5598   -0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    0.0718    0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -0.1300   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -0.1872   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -0.4275    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925   -0.6778   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    0.9848   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    0.5416    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.6478    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    0.4300    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -1.0699   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    1.0147    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.3176   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.4286   -2.0491 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
  8  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  8 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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3D SDF for HMDB0030903 (3-(4-Methylphenyl)oxiranecarboxylic acid)


  Mrv0541 05061305352D          

 13 14  0  0  0  0            999 V2000
    5.8263   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -1.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030903

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)C1OC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O3/c1-6-2-4-7(5-3-6)8-9(13-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)

> <INCHI_KEY>
KYFKCKUXXZSOTF-UHFFFAOYSA-N

> <FORMULA>
C10H10O3

> <MOLECULAR_WEIGHT>
178.1846

> <EXACT_MASS>
178.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.26162423350822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methylphenyl)oxirane-2-carboxylic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.940625664333333

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.670633840811135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8534535209300262

> <JCHEM_PKA_STRONGEST_BASIC>
-4.311685428748706

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
46.197400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-methylphenyl)oxirane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0030903 (3-(4-Methylphenyl)oxiranecarboxylic acid)

HMDB0030903
     RDKit          3D
3-(4-Methylphenyl)oxiranecarboxylic acid
 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.0537   -0.0169   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    0.0518    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    0.3528    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.4084    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2657    0.1715    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432    0.2430    0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    0.9573   -0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -0.4075   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.6526   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6625   -1.5598   -0.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    0.0718    0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056   -0.1300   -1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -0.1872   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034   -0.4275    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3925   -0.6778   -0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    0.9848   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    0.5416    2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.6478    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527    0.4300    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -1.0699   -1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4219    1.0147    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -0.3176   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.4286   -2.0491 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13  2  1  0
  8  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  4 18  1  0
  6 19  1  0
  8 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0030903 (3-(4-Methylphenyl)oxiranecarboxylic acid)

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      10.876  -4.739   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.542  -2.429   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.208  -4.739   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.208  -1.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.875  -3.969   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.542  -3.969   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.875  -2.429   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.541  -1.659   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.771  -0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.771   1.215   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.437   1.985   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.105   1.985   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.001  -1.659   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    1    2    3                                                  
CONECT    7    4    5    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0030903 (3-(4-Methylphenyl)oxiranecarboxylic acid)

COMPND    HMDB0030903
HETATM    1  C1  UNL     1      -4.054  -0.017  -0.049  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.558   0.052   0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.889   0.353   1.177  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.513   0.408   1.201  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.266   0.172   0.085  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.743   0.243   0.160  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.315   0.957  -0.923  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.614  -0.408  -0.809  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.014  -0.653  -0.398  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.662  -1.560  -0.970  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.656   0.072   0.593  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.406  -0.130  -1.082  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.795  -0.187  -1.111  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.403  -0.428   0.922  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.393  -0.678  -0.867  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.491   0.985  -0.239  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.465   0.542   2.060  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.002   0.648   2.130  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.153   0.430   1.171  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.235  -1.070  -1.620  1.00  0.00           H  
HETATM   21  H8  UNL     1       4.422   1.015   0.857  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.193  -0.318  -1.964  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.308  -0.429  -2.049  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3   13
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6   12
CONECT    6    7    8   19
CONECT    7    8
CONECT    8    9   20
CONECT    9   10   10   11
CONECT   11   21
CONECT   12   13   13   22
CONECT   13   23
END
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SMILES for HMDB0030903 (3-(4-Methylphenyl)oxiranecarboxylic acid)

CC1=CC=C(C=C1)C1OC1C(O)=O
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INCHI for HMDB0030903 (3-(4-Methylphenyl)oxiranecarboxylic acid)

InChI=1S/C10H10O3/c1-6-2-4-7(5-3-6)8-9(13-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-(4-Methylphenyl)oxiranecarboxylateGenerator
3-(4-Methylphenyl)oxirane-2-carboxylateHMDB
Chemical FormulaC10H10O3
Average Molecular Weight178.1846
Monoisotopic Molecular Weight178.062994186
IUPAC Name3-(4-methylphenyl)oxirane-2-carboxylic acid
Traditional Name3-(4-methylphenyl)oxirane-2-carboxylic acid
CAS Registry Number81476-88-2
SMILES
CC1=CC=C(C=C1)C1OC1C(O)=O
InChI Identifier
InChI=1S/C10H10O3/c1-6-2-4-7(5-3-6)8-9(13-8)10(11)12/h2-5,8-9H,1H3,(H,11,12)
InChI KeyKYFKCKUXXZSOTF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Oxirane carboxylic acid
  • Oxirane carboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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 Solubility4.57 g/LALOGPS
logP1.13ALOGPS
logP1.94ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)3.85ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.2 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.27331661259
DarkChem[M-H]-135.03831661259
DeepCCS[M+H]+138.66230932474
DeepCCS[M-H]-134.83530932474
DeepCCS[M-2H]-172.3230932474
DeepCCS[M+Na]+147.85830932474
AllCCS[M+H]+139.032859911
AllCCS[M+H-H2O]+134.532859911
AllCCS[M+NH4]+143.132859911
AllCCS[M+Na]+144.332859911
AllCCS[M-H]-139.232859911
AllCCS[M+Na-2H]-139.632859911
AllCCS[M+HCOO]-140.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(4-Methylphenyl)oxiranecarboxylic acidCC1=CC=C(C=C1)C1OC1C(O)=O2861.7Standard polar33892256
3-(4-Methylphenyl)oxiranecarboxylic acidCC1=CC=C(C=C1)C1OC1C(O)=O1444.9Standard non polar33892256
3-(4-Methylphenyl)oxiranecarboxylic acidCC1=CC=C(C=C1)C1OC1C(O)=O1689.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(4-Methylphenyl)oxiranecarboxylic acid,1TMS,isomer #1CC1=CC=C(C2OC2C(=O)O[Si](C)(C)C)C=C11641.9Semi standard non polar33892256
3-(4-Methylphenyl)oxiranecarboxylic acid,1TBDMS,isomer #1CC1=CC=C(C2OC2C(=O)O[Si](C)(C)C(C)(C)C)C=C11857.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-fba20ed8b7b4e803ab222017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0uki-9700000000-a20b482a4951288a29752017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 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 - 3-(4-Methylphenyl)oxiranecarboxylic acid 10V, Positive-QTOFsplash10-01t9-0900000000-0edf4361af712154516e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 20V, Positive-QTOFsplash10-03fr-1900000000-7ec7640c234e33815d9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 40V, Positive-QTOFsplash10-014i-8900000000-e9308c01d47d787256622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 10V, Negative-QTOFsplash10-004i-0900000000-5b0a9fbe92e04222b7142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 20V, Negative-QTOFsplash10-001i-1900000000-f35e3e72b72bdca40e072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 40V, Negative-QTOFsplash10-001l-6900000000-54d352efb6908edfe0f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 10V, Positive-QTOFsplash10-0006-6900000000-a178d73e0625679888642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 20V, Positive-QTOFsplash10-000x-6900000000-576ebc58e8e21024f20b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 40V, Positive-QTOFsplash10-05mo-9600000000-88f3e291fb304be7297b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 10V, Negative-QTOFsplash10-053r-1900000000-bd09797ff2111548a8812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 20V, Negative-QTOFsplash10-001i-5900000000-ef381071dab7fab281282021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methylphenyl)oxiranecarboxylic acid 40V, Negative-QTOFsplash10-00l6-6900000000-730d5d5134ef604c116e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB002868
KNApSAcK IDNot Available
Chemspider ID13630303
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15225103
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .