Showing metabocard for L-erythrulose 1-phosphate (MMDBc0056062)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:14:39 UTC
Update Date2022-08-12 20:09:33 UTC
Metabolite IDMMDBc0056062
Metabolite Identification
Common NameL-erythrulose 1-phosphate
DescriptionL-erythrulose 1-phosphate(2-), also known as L-erythrulose 1-phosphoric acid, belongs to the class of organic compounds known as glycerone phosphates. These are organic compounds containing a glycerone moiety that carries a phosphate group at the O-1 or O-2 position. Based on a literature review very few articles have been published on L-erythrulose 1-phosphate(2-).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb586bdb00>


  Mrv1652306172222142D          

 13 12  0  0  1  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  1  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
    3.7125   -2.1434    0.0000 O   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
    2.8875   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  7  4  2  0  0  0  0
 11  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
  3 13  1  1  0  0  0
M  CHG  2   8  -1   9  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb586bdb00>

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3D SDF for #<Metabolite:0x00007fdb586bdb00>

  Mrv1652306172222142D          

 13 12  0  0  1  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  1  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
    3.7125   -2.1434    0.0000 O   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
    2.8875   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  7  4  2  0  0  0  0
 11  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
  3 13  1  1  0  0  0
M  CHG  2   8  -1   9  -1
M  END
> <DATABASE_ID>
MMDBc0056062

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1

> <INCHI_KEY>
TZCZUVPSFJZERP-VKHMYHEASA-L

> <FORMULA>
C4H7O7P

> <MOLECULAR_WEIGHT>
198.068

> <EXACT_MASS>
197.994036723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.95866194299206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3,4-dihydroxy-1-(phosphonooxy)butan-2-one

> <JCHEM_LOGP>
-2.1299280393333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.20945485316649

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.179348944373018

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008026119594893

> <JCHEM_POLAR_SURFACE_AREA>
129.95

> <JCHEM_REFRACTIVITY>
34.2663

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3,4-dihydroxy-1-(phosphonooxy)butan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb586bdb00>
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PDB for #<Metabolite:0x00007fdb586bdb00>
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       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       6.930  -4.001   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.620  -0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   12  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   13  H   UNK     0       5.390  -1.334   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4   11                                                       
CONECT    3    1    4    6   13                                             
CONECT    4    2    3    7                                                  
CONECT    5    1                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8   12                                                            
CONECT    9   12                                                            
CONECT   10   12                                                            
CONECT   11    2   12                                                       
CONECT   12    8    9   10   11                                             
CONECT   13    3                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for #<Metabolite:0x00007fdb586bdb00>
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SMILES for #<Metabolite:0x00007fdb586bdb00>
[H][C@](O)(CO)C(=O)COP([O-])([O-])=O
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INCHI for #<Metabolite:0x00007fdb586bdb00>
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1
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Synonyms
ValueSource
L-Erythrulose 1-phosphateChEBI
L-Erythrulose 1-phosphate dianionChEBI
L-Erythrulose 1-phosphoric acidGenerator
L-Erythrulose 1-phosphoric acid dianionGenerator
L-Erythrulose 1-phosphoric acid(2-)Generator
Molecular FormulaC4H7O7P
Average Mass198.068
Monoisotopic Mass197.994036723
IUPAC Name(3S)-3,4-dihydroxy-1-(phosphonooxy)butan-2-one
Traditional Name(3S)-3,4-dihydroxy-1-(phosphonooxy)butan-2-one
CAS Registry NumberNot Available
SMILES
[H][C@](O)(CO)C(=O)COP([O-])([O-])=O
InChI Identifier
InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m0/s1
InChI KeyTZCZUVPSFJZERP-VKHMYHEASA-L