Showing metabocard for L-Aspartyl-4-phosphate (MMDBc0029927)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:47:09 UTC
Update Date2022-08-31 17:37:40 UTC
Metabolite IDMMDBc0029927
Metabolite Identification
Common NameL-Aspartyl-4-phosphate
DescriptionL-Aspartyl-4-phosphate is involved in both the lysine biosynthesis and homoserine biosynthesis pathways.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf2444828>


  Mrv0541 02241203532D          

 13 12  0  0  0  0            999 V2000
   11.0946   -9.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821  -10.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196   -9.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0946  -10.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8571  -10.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3320  -10.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821  -11.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196  -10.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6341   -7.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050   -8.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5071   -7.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3320   -8.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196   -7.8928    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecf2444828>

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3D SDF for #<Metabolite:0x00007fecf2444828>

  Mrv0541 02241203532D          

 13 12  0  0  0  0            999 V2000
   11.0946   -9.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821  -10.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196   -9.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0946  -10.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8571  -10.0358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3320  -10.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6821  -11.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196  -10.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6341   -7.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050   -8.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5071   -7.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3320   -8.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9196   -7.8928    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029927

> <DATABASE_NAME>
MIME

> <SMILES>
NC(CC(=O)OP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)

> <INCHI_KEY>
IXZNKTPIYKDIGG-UHFFFAOYSA-N

> <FORMULA>
C4H8NO7P

> <MOLECULAR_WEIGHT>
213.0826

> <EXACT_MASS>
213.003838127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.083269066580318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-oxo-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.3837395653758744

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8897087794076208

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0828169497682953

> <JCHEM_PKA_STRONGEST_BASIC>
8.603119032975972

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
37.6924

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspartyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecf2444828>
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PDB for #<Metabolite:0x00007fecf2444828>
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      20.710 -17.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.940 -18.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.250 -17.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.710 -20.067   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      18.400 -18.733   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      23.020 -18.733   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      19.940 -21.401   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      22.250 -20.067   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      23.584 -13.963   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      20.916 -15.503   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      21.480 -13.399   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.020 -16.066   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      22.250 -14.733   0.000  0.00  0.00           P+0
CONECT    1    2    3                                                       
CONECT    2    1    5    4                                                  
CONECT    3    1    6   12                                                  
CONECT    4    2    7    8                                                  
CONECT    5    2                                                            
CONECT    6    3                                                            
CONECT    7    4                                                            
CONECT    8    4                                                            
CONECT    9   13                                                            
CONECT   10   13                                                            
CONECT   11   13                                                            
CONECT   12    3   13                                                       
CONECT   13    9   10   11   12                                             
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for #<Metabolite:0x00007fecf2444828>
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SMILES for #<Metabolite:0x00007fecf2444828>
NC(CC(=O)OP(O)(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007fecf2444828>
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)
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Synonyms
ValueSource
L-Aspartyl-4-phosphoric acidGenerator
4-Phospho-L-aspartateHMDB
L-4-Aspartyl phosphateHMDB
L-Aspartyl-4-pHMDB
L-Aspartyl-b-phosphateHMDB
L-Aspartyl-beta-phosphateHMDB
L-b-Aspartyl-pHMDB
L-b-Aspartyl-phosphateHMDB
L-beta-Aspartyl-pHMDB
L-beta-Aspartyl-phosphateHMDB
Molecular FormulaC4H8NO7P
Average Mass213.0826
Monoisotopic Mass213.003838127
IUPAC Name2-amino-4-oxo-4-(phosphonooxy)butanoic acid
Traditional Nameaspartyl phosphate
CAS Registry Number22138-53-0
SMILES
NC(CC(=O)OP(O)(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)
InChI KeyIXZNKTPIYKDIGG-UHFFFAOYSA-N