Showing metabocard for S-Methyl 3-phospho-1-thio-D-glycerate (MMDBc0033128)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:35:53 UTC
Update Date2022-08-31 22:26:31 UTC
Metabolite IDMMDBc0033128
Metabolite Identification
Common NameS-Methyl 3-phospho-1-thio-D-glycerate
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f12412788c8>


  Mrv0541 02241222362D          

 12 11  0  0  1  0            999 V2000
   10.0142   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030   -6.9762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5917   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030   -7.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771   -6.9762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -5.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759   -6.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7289   -6.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579   -6.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4434   -5.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4434   -6.5637    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569   -7.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f12412788c8>

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3D SDF for #<Metabolite:0x00007f12412788c8>

  Mrv0541 02241222362D          

 12 11  0  0  1  0            999 V2000
   10.0142   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030   -6.9762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5917   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030   -7.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771   -6.9762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917   -5.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759   -6.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7289   -6.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579   -6.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4434   -5.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4434   -6.5637    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.6569   -7.3606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033128

> <DATABASE_NAME>
MIME

> <SMILES>
CSC(=O)[C@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1

> <INCHI_KEY>
VSSDMJHMYISZJU-GSVOUGTGSA-N

> <FORMULA>
C4H9O6PS

> <MOLECULAR_WEIGHT>
216.149

> <EXACT_MASS>
215.985745222

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.76385119039999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-(methylsulfanyl)-3-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-0.7417819529999998

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.383215881667843

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3570112306195887

> <JCHEM_PKA_STRONGEST_BASIC>
-4.008634774048779

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
42.321200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-(methylsulfanyl)-3-oxopropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f12412788c8>
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PDB for #<Metabolite:0x00007f12412788c8>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      18.693 -12.242   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.366 -13.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.038 -12.242   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.366 -14.558   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0      14.704 -13.022   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0      16.038 -10.706   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.395 -12.273   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.027 -13.022   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      22.695 -13.022   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      21.361 -10.712   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0      21.361 -12.252   0.000  0.00  0.00           P+0
HETATM   12  O   UNK     0      21.760 -13.740   0.000  0.00  0.00           O+0
CONECT    1    8    2                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3    7                                                       
CONECT    6    3                                                            
CONECT    7    5                                                            
CONECT    8    1   11                                                       
CONECT    9   11                                                            
CONECT   10   11                                                            
CONECT   11    8    9   10   12                                             
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for #<Metabolite:0x00007f12412788c8>
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SMILES for #<Metabolite:0x00007f12412788c8>
CSC(=O)[C@H](O)COP(O)(O)=O
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INCHI for #<Metabolite:0x00007f12412788c8>
InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1
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Synonyms
ValueSource
S-Methyl-3-phospho-1-thio-D-glycerateChEBI
S-Methyl-3-phospho-1-thio-D-glyceric acidGenerator
S-Methyl 3-phospho-1-thio-D-glyceric acidGenerator
Molecular FormulaC4H9O6PS
Average Mass216.149
Monoisotopic Mass215.985745222
IUPAC Name[(2R)-2-hydroxy-3-(methylsulfanyl)-3-oxopropoxy]phosphonic acid
Traditional Name(2R)-2-hydroxy-3-(methylsulfanyl)-3-oxopropoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CSC(=O)[C@H](O)COP(O)(O)=O
InChI Identifier
InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/t3-/m1/s1
InChI KeyVSSDMJHMYISZJU-GSVOUGTGSA-N