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Showing metabocard for 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate (HMDB0304070)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:54:15 UTC
Update Date2021-09-24 06:54:15 UTC
HMDB IDHMDB0304070
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate
Description2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate is a member of the class of compounds known as phosphate esters. Phosphate esters are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group. 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate can be found in a number of food items such as alaska wild rhubarb, garden rhubarb, towel gourd, and mung bean, which makes 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304070 (2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate)

 
  Mrv1533006041517542D          
 
 14 13  0  0  0  0            999 V2000
   14.0686  -23.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7831  -23.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4975  -23.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2120  -23.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9265  -23.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6409  -23.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3554  -23.0638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4975  -22.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2120  -24.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0723  -23.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433  -23.0638    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433  -22.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181  -23.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433  -23.8891    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0304070 (2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate)

HMDB0304070
     RDKit          3D
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.9861   -1.1798    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -0.4958   -1.1488 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    0.8382   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    0.4884   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.0345   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -0.1245    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -0.4665   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.3542   -1.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -0.9532    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -1.3425    0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.1779    0.8238 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6171    0.7278   -0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.7712    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -1.0055    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -1.7245    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -1.9408    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -0.3735    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    1.6922   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.3569   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280    1.4091   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -0.2665   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -1.0876   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -1.0557    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.2539    2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942   -0.5984    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  8 22  1  0
  9 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0304070 (2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate)

 
  Mrv1533006041517542D          
 
 14 13  0  0  0  0            999 V2000
   14.0686  -23.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7831  -23.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4975  -23.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2120  -23.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9265  -23.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6409  -23.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3554  -23.0638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4975  -22.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2120  -24.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0723  -23.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433  -23.0638    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433  -22.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181  -23.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433  -23.8891    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304070

> <DATABASE_NAME>
hmdb

> <SMILES>
CSCCC(=O)C(\O)=C\OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-

> <INCHI_KEY>
YIEMFVNCENFBSD-XQRVVYSFSA-N

> <FORMULA>
C6H11O6PS

> <MOLECULAR_WEIGHT>
242.18

> <EXACT_MASS>
242.001396246

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.49079013638997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1Z)-2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
0.15778081366666724

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.40082136178022

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3641115734153981

> <JCHEM_PKA_STRONGEST_BASIC>
-4.556270321103455

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
52.7417

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1Z)-2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304070 (2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate)

HMDB0304070
     RDKit          3D
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.9861   -1.1798    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003   -0.4958   -1.1488 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7820    0.8382   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3576    0.4884   -1.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.0345   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -0.1245    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686   -0.4665   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684   -0.3542   -1.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219   -0.9532    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492   -1.3425    0.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968   -0.1779    0.8238 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.6171    0.7278   -0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7006    0.7712    2.2136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2698   -1.0055    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909   -1.7245    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -1.9408    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -0.3735    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    1.6922   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    1.3569   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280    1.4091   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -0.2665   -2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -1.0876   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -1.0557    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3549    0.2539    2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8942   -0.5984    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  8 22  1  0
  9 23  1  0
 13 24  1  0
 14 25  1  0
M  END
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PDB for HMDB0304070 (2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate)

HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  O   UNK     0      26.261 -43.052   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      27.595 -43.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.929 -43.052   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.262 -43.822   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.596 -43.052   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.930 -43.822   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      34.263 -43.052   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0      28.929 -41.513   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      30.262 -45.362   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      35.602 -43.825   0.000  0.00  0.00           C+0
HETATM   11  P   UNK     0      24.721 -43.052   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      24.721 -41.512   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      23.180 -43.052   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      24.721 -44.593   0.000  0.00  0.00           O+0
CONECT    1    2   11                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    7                                                            
CONECT   11    1   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0304070 (2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate)

COMPND    HMDB0304070
HETATM    1  C1  UNL     1       3.986  -1.180   0.493  1.00  0.00           C  
HETATM    2  S1  UNL     1       3.900  -0.496  -1.149  1.00  0.00           S  
HETATM    3  C2  UNL     1       2.782   0.838  -1.371  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.358   0.488  -1.336  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.746  -0.034  -0.119  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.360  -0.125   0.935  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.669  -0.467  -0.184  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.368  -0.354  -1.373  1.00  0.00           O  
HETATM    9  C6  UNL     1      -1.222  -0.953   0.912  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.549  -1.342   0.804  1.00  0.00           O  
HETATM   11  P1  UNL     1      -3.797  -0.178   0.824  1.00  0.00           P  
HETATM   12  O4  UNL     1      -3.617   0.728  -0.378  1.00  0.00           O  
HETATM   13  O5  UNL     1      -3.701   0.771   2.214  1.00  0.00           O  
HETATM   14  O6  UNL     1      -5.270  -1.006   0.730  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.991  -1.725   0.646  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.245  -1.941   0.727  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.957  -0.374   1.276  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.952   1.692  -0.633  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.944   1.357  -2.384  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.728   1.409  -1.604  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.125  -0.267  -2.168  1.00  0.00           H  
HETATM   22  H8  UNL     1      -1.929  -1.088  -1.787  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.703  -1.056   1.852  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.355   0.254   2.999  1.00  0.00           H  
HETATM   25  H11 UNL     1      -5.894  -0.598   0.073  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    6    7
CONECT    7    8    9    9
CONECT    8   22
CONECT    9   10   23
CONECT   10   11
CONECT   11   12   12   13   14
CONECT   13   24
CONECT   14   25
END
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SMILES for HMDB0304070 (2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate)

CSCCC(=O)C(\O)=C\OP(O)(O)=O
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INCHI for HMDB0304070 (2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate)

InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphateKegg
2-Hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphateKegg
2-Hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphoric acidGenerator
2-Hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphoric acidGenerator
2-Hydroxy-5-(methylsulphanyl)-3-oxopent-1-enyl phosphateGenerator
2-Hydroxy-5-(methylsulphanyl)-3-oxopent-1-enyl phosphoric acidGenerator
{[(1Z)-2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl]oxy}phosphonateGenerator
{[(1Z)-2-hydroxy-5-(methylsulphanyl)-3-oxopent-1-en-1-yl]oxy}phosphonateGenerator
{[(1Z)-2-hydroxy-5-(methylsulphanyl)-3-oxopent-1-en-1-yl]oxy}phosphonic acidGenerator
2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphoric acidGenerator
Chemical FormulaC6H11O6PS
Average Molecular Weight242.18
Monoisotopic Molecular Weight242.001396246
IUPAC Name{[(1Z)-2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl]oxy}phosphonic acid
Traditional Name[(1Z)-2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CSCCC(=O)C(\O)=C\OP(O)(O)=O
InChI Identifier
InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-
InChI KeyYIEMFVNCENFBSD-XQRVVYSFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphate esters. These are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhosphate esters
Alternative Parents
Substituents
  • Phosphoric acid ester
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Alpha,beta-unsaturated ketone
  • Acryloyl-group
  • Enone
  • Alpha-hydroxy ketone
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.23ALOGPS
logP0.16ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)1.36ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area104.06 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.74 m³·mol⁻¹ChemAxon
Polarizability20.49 ųChemAxon
Number of Rings0ChemAxon
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]+151.0132859911
AllCCS[M+H-H2O]+147.64232859911
AllCCS[M+Na]+155.03332859911
AllCCS[M+NH4]+154.13532859911
AllCCS[M-H]-148.07332859911
AllCCS[M+Na-2H]-149.24932859911
AllCCS[M+HCOO]-150.62232859911
DeepCCS[M+H]+145.88930932474
DeepCCS[M-H]-142.130932474
DeepCCS[M-2H]-178.82630932474
DeepCCS[M+Na]+154.63130932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2106.5Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C1987.0Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2642.5Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #2CSCC=C(O[Si](C)(C)C)/C(=C/OP(=O)(O)O)O[Si](C)(C)C2166.3Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #2CSCC=C(O[Si](C)(C)C)/C(=C/OP(=O)(O)O)O[Si](C)(C)C2015.3Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #2CSCC=C(O[Si](C)(C)C)/C(=C/OP(=O)(O)O)O[Si](C)(C)C3026.1Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #3CSCCC(=O)/C(O)=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2154.6Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #3CSCCC(=O)/C(O)=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2026.6Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #3CSCCC(=O)/C(O)=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2465.8Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #4CSCC=C(O[Si](C)(C)C)/C(O)=C/OP(=O)(O)O[Si](C)(C)C2205.3Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #4CSCC=C(O[Si](C)(C)C)/C(O)=C/OP(=O)(O)O[Si](C)(C)C2053.3Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TMS,isomer #4CSCC=C(O[Si](C)(C)C)/C(O)=C/OP(=O)(O)O[Si](C)(C)C2810.2Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2142.8Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2055.1Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2250.1Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TMS,isomer #2CSCC=C(O[Si](C)(C)C)/C(=C/OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2207.3Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TMS,isomer #2CSCC=C(O[Si](C)(C)C)/C(=C/OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2018.0Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TMS,isomer #2CSCC=C(O[Si](C)(C)C)/C(=C/OP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C2582.0Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TMS,isomer #3CSCC=C(O[Si](C)(C)C)/C(O)=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2224.9Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TMS,isomer #3CSCC=C(O[Si](C)(C)C)/C(O)=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2092.3Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TMS,isomer #3CSCC=C(O[Si](C)(C)C)/C(O)=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2428.0Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,4TMS,isomer #1CSCC=C(O[Si](C)(C)C)/C(=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2230.2Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,4TMS,isomer #1CSCC=C(O[Si](C)(C)C)/C(=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2059.7Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,4TMS,isomer #1CSCC=C(O[Si](C)(C)C)/C(=C/OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C2282.0Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2574.6Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2381.3Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2822.7Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #2CSCC=C(O[Si](C)(C)C(C)(C)C)/C(=C/OP(=O)(O)O)O[Si](C)(C)C(C)(C)C2647.6Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #2CSCC=C(O[Si](C)(C)C(C)(C)C)/C(=C/OP(=O)(O)O)O[Si](C)(C)C(C)(C)C2387.0Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #2CSCC=C(O[Si](C)(C)C(C)(C)C)/C(=C/OP(=O)(O)O)O[Si](C)(C)C(C)(C)C3113.8Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #3CSCCC(=O)/C(O)=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2603.3Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #3CSCCC(=O)/C(O)=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2410.2Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #3CSCCC(=O)/C(O)=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2692.7Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #4CSCC=C(O[Si](C)(C)C(C)(C)C)/C(O)=C/OP(=O)(O)O[Si](C)(C)C(C)(C)C2637.1Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #4CSCC=C(O[Si](C)(C)C(C)(C)C)/C(O)=C/OP(=O)(O)O[Si](C)(C)C(C)(C)C2447.4Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,2TBDMS,isomer #4CSCC=C(O[Si](C)(C)C(C)(C)C)/C(O)=C/OP(=O)(O)O[Si](C)(C)C(C)(C)C2962.1Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TBDMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2784.2Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TBDMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2554.3Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TBDMS,isomer #1CSCCC(=O)/C(=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2566.9Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TBDMS,isomer #2CSCC=C(O[Si](C)(C)C(C)(C)C)/C(=C/OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2864.6Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TBDMS,isomer #2CSCC=C(O[Si](C)(C)C(C)(C)C)/C(=C/OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2544.1Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TBDMS,isomer #2CSCC=C(O[Si](C)(C)C(C)(C)C)/C(=C/OP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2802.2Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TBDMS,isomer #3CSCC=C(O[Si](C)(C)C(C)(C)C)/C(O)=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2863.5Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TBDMS,isomer #3CSCC=C(O[Si](C)(C)C(C)(C)C)/C(O)=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2610.8Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,3TBDMS,isomer #3CSCC=C(O[Si](C)(C)C(C)(C)C)/C(O)=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2706.3Standard polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,4TBDMS,isomer #1CSCC=C(O[Si](C)(C)C(C)(C)C)/C(=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3049.5Semi standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,4TBDMS,isomer #1CSCC=C(O[Si](C)(C)C(C)(C)C)/C(=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2674.7Standard non polar33892256
2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate,4TBDMS,isomer #1CSCC=C(O[Si](C)(C)C(C)(C)C)/C(=C/OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2643.2Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 10V, Positive-QTOFsplash10-0005-5980000000-712935c27d540deee5332019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 20V, Positive-QTOFsplash10-0002-8920000000-6372f91b35fdc598e2a52019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 40V, Positive-QTOFsplash10-0002-9100000000-13f9de6c91e002e1b9162019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 10V, Negative-QTOFsplash10-002b-9000000000-e2f69365a92f3eea68712019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 20V, Negative-QTOFsplash10-004i-9000000000-2a325fa0f4197845d4f82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 40V, Negative-QTOFsplash10-004j-9000000000-cf43a766c57e41c041c62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 10V, Positive-QTOFsplash10-0006-1390000000-48db5a5fd84d7ac96f5e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 20V, Positive-QTOFsplash10-0002-8900000000-f3778cc86771e6f021c82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 40V, Positive-QTOFsplash10-01ot-9100000000-7e5e81e1ab144d63ab6d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 10V, Negative-QTOFsplash10-004l-9080000000-547790e5a3500c4e75052021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 20V, Negative-QTOFsplash10-004i-9000000000-bc05f33d90e2bf18235c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030334
KNApSAcK IDNot Available
Chemspider ID4575310
KEGG Compound IDC15651
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available