Showing metabocard for (S)-2-hydroxypropylphosphonic acid (MMDBc0055060)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:40:58 UTC
Update Date2022-08-12 20:09:12 UTC
Metabolite IDMMDBc0055060
Metabolite Identification
Common Name(S)-2-hydroxypropylphosphonic acid
Description(S)-2-hydroxypropylphosphonate belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid. Based on a literature review a significant number of articles have been published on (S)-2-hydroxypropylphosphonate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f922c00e360>


  Mrv1652306172221402D          

  9  8  0  0  1  0            999 V2000
    0.7145    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  3  9  1  1  0  0  0
M  CHG  1   5  -1
M  END
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3D MOL for #<Metabolite:0x00007f922c00e360>

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3D SDF for #<Metabolite:0x00007f922c00e360>

  Mrv1652306172221402D          

  9  8  0  0  1  0            999 V2000
    0.7145    2.0625    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
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  3  9  1  1  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
MMDBc0055060

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](C)(O)CP(O)([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1

> <INCHI_KEY>
ZFVCONUOLQASEW-VKHMYHEASA-M

> <FORMULA>
C3H8O4P

> <MOLECULAR_WEIGHT>
139.067

> <EXACT_MASS>
139.016569316

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.189863988452998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen [(2S)-2-hydroxypropyl]phosphonate

> <JCHEM_LOGP>
-1.5348048946666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.257128984085197

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7674640033975226

> <JCHEM_PKA_STRONGEST_BASIC>
-2.631989284642124

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
26.8912

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(S)-2-hydroxypropylphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f922c00e360>
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PDB for #<Metabolite:0x00007f922c00e360>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM    9  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    3    8                                                       
CONECT    3    1    2    4    9                                             
CONECT    4    3                                                            
CONECT    5    8                                                            
CONECT    6    8                                                            
CONECT    7    8                                                            
CONECT    8    2    5    6    7                                             
CONECT    9    3                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007f922c00e360>
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SMILES for #<Metabolite:0x00007f922c00e360>
[H][C@@](C)(O)CP(O)([O-])=O
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INCHI for #<Metabolite:0x00007f922c00e360>
InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1
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Synonyms
ValueSource
(S)-2-Hydroxypropylphosphonic acidGenerator
Molecular FormulaC3H8O4P
Average Mass139.067
Monoisotopic Mass139.016569316
IUPAC Namehydrogen [(2S)-2-hydroxypropyl]phosphonate
Traditional Name(S)-2-hydroxypropylphosphonate
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(O)CP(O)([O-])=O
InChI Identifier
InChI=1S/C3H9O4P/c1-3(4)2-8(5,6)7/h3-4H,2H2,1H3,(H2,5,6,7)/p-1/t3-/m0/s1
InChI KeyZFVCONUOLQASEW-VKHMYHEASA-M