Showing metabocard for 3,4-Dihydroxy-2-butanone-4-P (MMDBc0029778)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:41:17 UTC
Update Date2022-08-31 17:16:53 UTC
Metabolite IDMMDBc0029778
Metabolite Identification
Common Name3,4-Dihydroxy-2-butanone-4-P
Description3,4-dihydroxy-2-butanone-4-p is a member of the chemical class known as Organophosphate Esters. These are organic compounds containing phosphoric acid ester functional group. 3,4-dihydroxy-2-butanone-4-p is invovled in Fravin biosynthesis. r 15;80(8):2939-48.)
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f91d07c8530>

Structure #1
  Mrv0541 02241206302D          

 11 10  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    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  5  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
    0.0000   -0.8250    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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   7  -1   8  -1
M  END
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3D MOL for #<Metabolite:0x00007f91d07c8530>

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3D SDF for #<Metabolite:0x00007f91d07c8530>
Structure #1
  Mrv0541 02241206302D          

 11 10  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    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  5  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
    0.0000   -0.8250    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
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   7  -1   8  -1
M  END
> <DATABASE_ID>
MMDBc0029778

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)C(O)COP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2

> <INCHI_KEY>
OKYHYXLCTGGOLM-UHFFFAOYSA-L

> <FORMULA>
C4H7O6P

> <MOLECULAR_WEIGHT>
182.0685

> <EXACT_MASS>
181.998024468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.04000243477603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4-(phosphonatooxy)butan-2-one

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.3126799933333335

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.415057530560524

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.388886854275381

> <JCHEM_PKA_STRONGEST_BASIC>
-3.847198471680728

> <JCHEM_POLAR_SURFACE_AREA>
109.72000000000001

> <JCHEM_REFRACTIVITY>
32.56410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-oxobutyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f91d07c8530>
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PDB for #<Metabolite:0x00007f91d07c8530>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.620   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-1
HETATM    8  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   11  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    3                                                            
CONECT    2    4   10                                                       
CONECT    3    1    4    5                                                  
CONECT    4    2    3    6                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
CONECT    7   11                                                            
CONECT    8   11                                                            
CONECT    9   11                                                            
CONECT   10    2   11                                                       
CONECT   11    7    8    9   10                                             
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007f91d07c8530>
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SMILES for #<Metabolite:0x00007f91d07c8530>
CC(=O)C(O)COP([O-])([O-])=O
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INCHI for #<Metabolite:0x00007f91d07c8530>
InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2
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SynonymsNot Available
Molecular FormulaC4H7O6P
Average Mass182.0685
Monoisotopic Mass181.998024468
IUPAC Name3-hydroxy-4-(phosphonatooxy)butan-2-one
Traditional Name2-hydroxy-3-oxobutyl phosphate
CAS Registry NumberNot Available
SMILES
CC(=O)C(O)COP([O-])([O-])=O
InChI Identifier
InChI=1S/C4H9O6P/c1-3(5)4(6)2-10-11(7,8)9/h4,6H,2H2,1H3,(H2,7,8,9)/p-2
InChI KeyOKYHYXLCTGGOLM-UHFFFAOYSA-L