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Showing metabocard for 2-succinylbenzoate (HMDB0304087)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:04:08 UTC
Update Date2021-09-24 07:04:08 UTC
HMDB IDHMDB0304087
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-succinylbenzoate
DescriptionO-succinylbenzoate, also known as 4-(2'-carboxyphenyl)-4-oxobutyric acid or 2-(3-carboxypropionyl)benzoic acid, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. O-succinylbenzoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). O-succinylbenzoate can be synthesized from benzoic acid. O-succinylbenzoate can also be synthesized into 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA. O-succinylbenzoate can be found in a number of food items such as nectarine, green bean, japanese persimmon, and rye, which makes O-succinylbenzoate a potential biomarker for the consumption of these food products. O-succinylbenzoate may be a unique E.coli metabolite.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304087 (2-succinylbenzoate)

OSB
  Mrv0541 02231216042D          

 16 16  0  0  0  0            999 V2000
   -1.7771    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304087 (2-succinylbenzoate)

HMDB0304087
     RDKit          3D
2-succinylbenzoate
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.7091   -0.4310   -1.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -0.2265   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    0.1997   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -0.4142    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.8385    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    0.2398    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.2429   -0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -0.0640    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -1.2875    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -1.6180    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.7569   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    0.4356   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    0.8120   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    2.1108   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    2.6353   -1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    2.9015   -1.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -0.4321   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -1.1628    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    0.5828    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -1.7384    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.0038    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -1.9860    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -2.5841    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -1.0196   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    1.1377   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    3.2654   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 16 26  1  0
M  END
Download

3D SDF for HMDB0304087 (2-succinylbenzoate)

OSB
  Mrv0541 02231216042D          

 16 16  0  0  0  0            999 V2000
   -1.7771    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481    1.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3481   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    1.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098   -0.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304087

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCC(=O)C1=C(C=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
YIVWQNVQRXFZJB-UHFFFAOYSA-N

> <FORMULA>
C11H10O5

> <MOLECULAR_WEIGHT>
222.1941

> <EXACT_MASS>
222.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.23485677124057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-carboxypropanoyl)benzoic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.0133389896666665

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.595760241001752

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.418431058331099

> <JCHEM_PKA_STRONGEST_BASIC>
-7.57018002288234

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
54.61030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-succinylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304087 (2-succinylbenzoate)

HMDB0304087
     RDKit          3D
2-succinylbenzoate
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.7091   -0.4310   -1.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -0.2265   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    0.1997   -0.6158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124   -0.4142    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4680   -0.8385    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    0.2398    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    1.2429   -0.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7773   -0.0640    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716   -1.2875    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5922   -1.6180    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -0.7569   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    0.4356   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6547    0.8120   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    2.1108   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1905    2.6353   -1.0132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    2.9015   -1.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -0.4321   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361   -1.1628    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    0.5828    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084   -1.7384    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0859   -1.0038    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -1.9860    1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480   -2.5841    0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -1.0196   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154    1.1377   -0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874    3.2654   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 16 26  1  0
M  END
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PDB for HMDB0304087 (2-succinylbenzoate)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: OSB                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.317   3.008   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -0.650   3.008   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.984   2.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.650  -1.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.984  -2.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.317  -1.612   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.317  -0.072   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.984   0.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.650  -0.072   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.684   0.698   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.017  -0.072   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.684   2.238   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.351   0.698   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.685  -0.072   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.019   0.698   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.685  -1.612   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    8                                                  
CONECT    4    5    9                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   13                                                       
CONECT   12   10                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0304087 (2-succinylbenzoate)

COMPND    HMDB0304087
HETATM    1  O1  UNL     1       2.709  -0.431  -1.438  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.410  -0.227  -0.440  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.731   0.200  -0.616  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.912  -0.414   0.948  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.468  -0.839   0.923  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.634   0.240   0.264  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.259   1.243  -0.082  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.777  -0.064   0.136  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.272  -1.288   0.613  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.592  -1.618   0.516  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.492  -0.757  -0.056  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.012   0.436  -0.521  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.655   0.812  -0.439  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.304   2.111  -0.979  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.190   2.635  -1.013  1.00  0.00           O  
HETATM   16  O5  UNL     1      -2.322   2.902  -1.540  1.00  0.00           O  
HETATM   17  H1  UNL     1       5.443  -0.432  -0.246  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.536  -1.163   1.470  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.984   0.583   1.480  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.308  -1.738   0.304  1.00  0.00           H  
HETATM   21  H5  UNL     1       1.086  -1.004   1.939  1.00  0.00           H  
HETATM   22  H6  UNL     1      -0.561  -1.986   1.073  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.948  -2.584   0.900  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.554  -1.020  -0.135  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.715   1.138  -0.982  1.00  0.00           H  
HETATM   26  H10 UNL     1      -3.087   3.265  -1.023  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7    8
CONECT    8    9    9   13
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   14
CONECT   14   15   15   16
CONECT   16   26
END
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SMILES for HMDB0304087 (2-succinylbenzoate)

OC(=O)CCC(=O)C1=C(C=CC=C1)C(O)=O
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INCHI for HMDB0304087 (2-succinylbenzoate)

InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(3-Carboxypropionyl)benzoic acidChEBI
2-SUCCINYLBENZOATEChEBI
4-(2'-Carboxyphenyl)-4-oxobutyric acidChEBI
O-Succinylbenzoic acidChEBI
SuccinylbenzoateChEBI
2-(3-Carboxypropionyl)benzoateGenerator
2-SUCCINYLBENZOic acidGenerator
4-(2'-Carboxyphenyl)-4-oxobutyrateGenerator
Succinylbenzoic acidGenerator
O-SuccinylbenzoateChEBI, KEGG
Chemical FormulaC11H10O5
Average Molecular Weight222.1941
Monoisotopic Molecular Weight222.05282343
IUPAC Name2-(3-carboxypropanoyl)benzoic acid
Traditional NameO-succinylbenzoate
CAS Registry NumberNot Available
SMILES
OC(=O)CCC(=O)C1=C(C=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChI KeyYIVWQNVQRXFZJB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Butyrophenone
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Aryl alkyl ketone
  • Gamma-keto acid
  • Dicarboxylic acid or derivatives
  • Monocyclic benzene moiety
  • Keto acid
  • Benzenoid
  • Carboxylic acid
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
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
logP0.87ALOGPS
logP1.01ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.42ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.61 m³·mol⁻¹ChemAxon
Polarizability21.23 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+148.13732859911
AllCCS[M+H-H2O]+144.24432859911
AllCCS[M+Na]+152.79832859911
AllCCS[M+NH4]+151.75632859911
AllCCS[M-H]-146.58332859911
AllCCS[M+Na-2H]-146.81332859911
AllCCS[M+HCOO]-147.16332859911
DeepCCS[M+H]+144.31130932474
DeepCCS[M-H]-141.95330932474
DeepCCS[M-2H]-176.06530932474
DeepCCS[M+Na]+150.78430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.1944 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.65 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1371.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid285.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid110.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid179.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid94.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid314.0 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 Acid400.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)90.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid758.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid328.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1044.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid244.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid299.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate490.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA183.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water235.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 10V, Positive-QTOFsplash10-0a4i-0590000000-852b41c075a2f36736772015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 20V, Positive-QTOFsplash10-0a4i-1930000000-74242e299c1efe8e7cde2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 40V, Positive-QTOFsplash10-053r-3900000000-8a860f760912ebe7688d2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 10V, Negative-QTOFsplash10-00di-0590000000-2029d0b8fdb139223f022015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 20V, Negative-QTOFsplash10-0kk9-0940000000-25652eda070ac9fee1462015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 40V, Negative-QTOFsplash10-0a7i-3910000000-7e5a38de6b3824bb2a462015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 10V, Positive-QTOFsplash10-0a4i-0970000000-c01c8dd3daf4089040292021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 20V, Positive-QTOFsplash10-0a5i-1910000000-952ab73fd1c5b9cd4d9e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 40V, Positive-QTOFsplash10-0a4i-2900000000-ec509913282ae0721a9a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 10V, Negative-QTOFsplash10-0a4i-0920000000-180b7cab9d19657ef54f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 20V, Negative-QTOFsplash10-0560-2900000000-2823bb6b38cd51325b242021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-succinylbenzoate 40V, Negative-QTOFsplash10-0059-9700000000-879529211d2d7bab79a52021-10-21Wishart 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 IDDB02251
Phenol Explorer Compound IDNot Available
FooDB IDFDB030362
KNApSAcK IDC00000743
Chemspider ID930
KEGG Compound IDC02730
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound955
PDB IDNot Available
ChEBI ID44788
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