Hmdb loader

Showing metabocard for (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid (HMDB0124975)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-09-12 18:54:46 UTC
Update Date2020-11-09 23:30:12 UTC
HMDB IDHMDB0124975
Secondary Accession NumbersNone
Metabolite Identification
Common Name(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid
Description(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid.
Structure
Data?1563874916
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0124975 ((2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)


  Mrv1652308171915112D          

 16 16  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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  1  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
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0124975 ((2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

HMDB0124975
     RDKit          3D
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    5.4515    0.0026   -0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -0.4886    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.3625    1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.0845   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -0.5574    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -0.2062   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    0.6669   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    0.9762   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262    0.3983   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -0.4773   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -1.0648    0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -0.3222    1.7056 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.8991   -1.4399    2.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    0.7011    2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    0.4697    1.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -0.7717    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   -1.6911    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    0.6148   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -1.2539    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    1.1231   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.6725   -2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    0.6276   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    0.2457    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.4587    0.9821 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  2  0
 16  6  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 15 23  1  0
 16 24  1  0
M  END
Download

3D SDF for HMDB0124975 ((2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)


  Mrv1652308171915112D          

 16 16  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  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  1  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
 10 13  2  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0124975

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)\C=C\C1=CC(OS(O)(=O)=O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b5-4+

> <INCHI_KEY>
YPXHXDXMTWPQTO-SNAWJCMRSA-N

> <FORMULA>
C9H8O6S

> <MOLECULAR_WEIGHT>
244.22

> <EXACT_MASS>
244.004159152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.37926388413081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
1.357207592

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.312172978216553

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.147472490622432

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
55.032600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0124975 ((2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

HMDB0124975
     RDKit          3D
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid
 24 24  0  0  0  0  0  0  0  0999 V2000
    5.4515    0.0026   -0.3839 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -0.4886    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.3625    1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -0.0845   -0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -0.5574    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -0.2062   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4439    0.6669   -1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459    0.9762   -1.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262    0.3983   -1.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -0.4773   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -1.0648    0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -0.3222    1.7056 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.8991   -1.4399    2.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    0.7011    2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040    0.4697    1.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4639   -0.7717    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3772   -1.6911    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    0.6148   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -1.2539    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    1.1231   -1.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    1.6725   -2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    0.6276   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114    0.2457    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.4587    0.9821 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  2  0
 16  6  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 15 23  1  0
 16 24  1  0
M  END
Download

PDB for HMDB0124975 ((2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

HEADER    PROTEIN                                 17-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-AUG-19         0                                  
HETATM    1  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0       5.335   0.000   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.105  -1.334   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.565   1.334   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    6                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for HMDB0124975 ((2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

COMPND    HMDB0124975
HETATM    1  O1  UNL     1       5.451   0.003  -0.384  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.425  -0.489   0.130  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.552  -1.362   1.161  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.117  -0.084  -0.423  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.994  -0.557   0.063  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.678  -0.206  -0.427  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.444   0.667  -1.464  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.846   0.976  -1.904  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.926   0.398  -1.293  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.734  -0.477  -0.255  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.843  -1.065   0.366  1.00  0.00           O  
HETATM   12  S1  UNL     1      -3.597  -0.322   1.706  1.00  0.00           S  
HETATM   13  O4  UNL     1      -3.899  -1.440   2.688  1.00  0.00           O  
HETATM   14  O5  UNL     1      -2.681   0.701   2.341  1.00  0.00           O  
HETATM   15  O6  UNL     1      -5.004   0.470   1.256  1.00  0.00           O  
HETATM   16  C9  UNL     1      -0.464  -0.772   0.166  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.377  -1.691   1.590  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.058   0.615  -1.246  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.070  -1.254   0.884  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.291   1.123  -1.948  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.931   1.672  -2.725  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.943   0.628  -1.623  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.311   0.246   0.360  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.277  -1.459   0.982  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5    5   18
CONECT    5    6   19
CONECT    6    7    7   16
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   22
CONECT   10   11   16   16
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   23
CONECT   16   24
END
Download

SMILES for HMDB0124975 ((2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

OC(=O)\C=C\C1=CC(OS(O)(=O)=O)=CC=C1
Download

INCHI for HMDB0124975 ((2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid)

InChI=1S/C9H8O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b5-4+
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(2E)-3-[3-(Sulfooxy)phenyl]prop-2-enoateGenerator
(2E)-3-[3-(Sulphooxy)phenyl]prop-2-enoateGenerator
(2E)-3-[3-(Sulphooxy)phenyl]prop-2-enoic acidGenerator
(e)-3-(3-Sulfooxyphenyl)prop-2-enoateHMDB
(e)-3-(3-Sulphooxyphenyl)prop-2-enoateHMDB
(e)-3-(3-Sulphooxyphenyl)prop-2-enoic acidHMDB
Chemical FormulaC9H8O6S
Average Molecular Weight244.22
Monoisotopic Molecular Weight244.004159152
IUPAC Name(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid
Traditional Name(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)\C=C\C1=CC(OS(O)(=O)=O)=CC=C1
InChI Identifier
InChI=1S/C9H8O6S/c10-9(11)5-4-7-2-1-3-8(6-7)15-16(12,13)14/h1-6H,(H,10,11)(H,12,13,14)/b5-4+
InChI KeyYPXHXDXMTWPQTO-SNAWJCMRSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid
  • Coumaric acid or derivatives
  • Phenylsulfate
  • Arylsulfate
  • Styrene
  • Phenoxy compound
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP-0.45ALOGPS
logP1.36ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)-2.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.03 m³·mol⁻¹ChemAxon
Polarizability21.38 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
DeepCCS[M+H]+152.95230932474
DeepCCS[M-H]-150.57730932474
DeepCCS[M-2H]-183.83330932474
DeepCCS[M+Na]+159.02830932474
AllCCS[M+H]+151.532859911
AllCCS[M+H-H2O]+147.732859911
AllCCS[M+NH4]+155.132859911
AllCCS[M+Na]+156.132859911
AllCCS[M-H]-145.932859911
AllCCS[M+Na-2H]-146.132859911
AllCCS[M+HCOO]-146.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.0 minutes32390414
Predicted by Siyang on May 30, 202211.407 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.72 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1497.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid336.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid110.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid200.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid96.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid364.9 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 Acid397.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)132.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid920.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid348.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1173.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid230.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid288.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate471.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA226.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water122.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acidOC(=O)\C=C\C1=CC(OS(O)(=O)=O)=CC=C14064.2Standard polar33892256
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acidOC(=O)\C=C\C1=CC(OS(O)(=O)=O)=CC=C11890.0Standard non polar33892256
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acidOC(=O)\C=C\C1=CC(OS(O)(=O)=O)=CC=C12253.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=CC(OS(=O)(=O)O)=C12273.9Semi standard non polar33892256
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid,1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OC1=CC=CC(/C=C/C(=O)O)=C12335.9Semi standard non polar33892256
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12297.3Semi standard non polar33892256
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12295.2Standard non polar33892256
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid,2TMS,isomer #1C[Si](C)(C)OC(=O)/C=C/C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C)=C12995.2Standard polar33892256
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC(OS(=O)(=O)O)=C12546.5Semi standard non polar33892256
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=CC(/C=C/C(=O)O)=C12588.9Semi standard non polar33892256
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12794.3Semi standard non polar33892256
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C12802.3Standard non polar33892256
(2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)/C=C/C1=CC=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=C13066.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-6391000000-6ab493586fd068b03aac2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-0930000000-b0259bec4355f44da0e32017-11-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic 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 - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 10V, Positive-QTOFsplash10-004i-0190000000-19dd364ad88ddbb9db312019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 20V, Positive-QTOFsplash10-002b-0940000000-3b480b7b0b85efd2f4922019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 40V, Positive-QTOFsplash10-0ug0-9500000000-d25a96d9f1f92b1e8a242019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 10V, Negative-QTOFsplash10-0006-0190000000-cc7126b9fa36790786b82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 20V, Negative-QTOFsplash10-044m-0940000000-0b6b287b567d304a1b782019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 40V, Negative-QTOFsplash10-00kb-2900000000-11075443553ee40e2fa32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 10V, Negative-QTOFsplash10-0006-0290000000-5566bf0174fb67b9f3842021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 20V, Negative-QTOFsplash10-0002-5950000000-a18d68bc872bc45f574b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 40V, Negative-QTOFsplash10-014j-8900000000-452de4263d3cd6bbb26b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 10V, Positive-QTOFsplash10-002b-0960000000-895e19d9ae1807b49b712021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 20V, Positive-QTOFsplash10-0002-0930000000-5e6a8784fa9fd2cc40952021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (2E)-3-[3-(sulfooxy)phenyl]prop-2-enoic acid 40V, Positive-QTOFsplash10-0ufr-1900000000-537f817befb32dd5145e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB083895
KNApSAcK IDNot Available
Chemspider ID4947175
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6443141
PDB IDNot Available
ChEBI ID166654
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. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.