Showing metabocard for 3-Amino-2-oxopropyl phosphate (MMDBc0031906)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:54:24 UTC
Update Date2022-08-31 18:25:57 UTC
Metabolite IDMMDBc0031906
Metabolite Identification
Common Name3-Amino-2-oxopropyl phosphate
DescriptionA oxoalkyl phosphate having 3-amino-2-oxopropyl as the oxoalkyl group
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92581087a8>

 
  Mrv1533006041517142D          
 
 10  9  0  0  0  0            999 V2000
   16.5825   -9.9413    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   -9.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075   -9.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5825  -10.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5825   -9.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0563  -10.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125  -10.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550   -9.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113   -9.9825    0.0000 N   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
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f92581087a8>

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3D SDF for #<Metabolite:0x00007f92581087a8>
 
  Mrv1533006041517142D          
 
 10  9  0  0  0  0            999 V2000
   16.5825   -9.9413    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   -9.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075   -9.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5825  -10.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5825   -9.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0563  -10.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125  -10.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550   -9.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113   -9.9825    0.0000 N   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
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031906

> <DATABASE_NAME>
MIME

> <SMILES>
NCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)

> <INCHI_KEY>
HIQNVODXENYOFK-UHFFFAOYSA-N

> <FORMULA>
C3H8NO5P

> <MOLECULAR_WEIGHT>
169.073

> <EXACT_MASS>
169.01400936

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.091730176871096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-amino-2-oxopropoxy)phosphonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.7714098795561526

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.230801018867667

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.213780601332703

> <JCHEM_PKA_STRONGEST_BASIC>
7.77266587747229

> <JCHEM_POLAR_SURFACE_AREA>
109.84999999999998

> <JCHEM_REFRACTIVITY>
32.129599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-2-oxopropyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f92581087a8>
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PDB for #<Metabolite:0x00007f92581087a8>
HEADER    PROTEIN                                 04-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUN-15         0                                  
HETATM    1  P   UNK     0      30.954 -18.557   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      29.414 -18.557   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.494 -18.557   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      30.954 -20.097   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      30.954 -17.017   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      28.105 -19.327   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.796 -18.557   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.410 -19.327   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      26.796 -17.094   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      24.101 -18.634   0.000  0.00  0.00           N+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6                                                       
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   10                                                       
CONECT    9    7                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for #<Metabolite:0x00007f92581087a8>
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SMILES for #<Metabolite:0x00007f92581087a8>
NCC(=O)COP(O)(O)=O
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INCHI for #<Metabolite:0x00007f92581087a8>
InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)
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Synonyms
ValueSource
1-Amino-3-(phosphohydroxy)propan-2-oneChEBI
3-Amino-2-oxopropyl phosphoric acidGenerator
Molecular FormulaC3H8NO5P
Average Mass169.073
Monoisotopic Mass169.01400936
IUPAC Name(3-amino-2-oxopropoxy)phosphonic acid
Traditional Name3-amino-2-oxopropyl phosphate
CAS Registry NumberNot Available
SMILES
NCC(=O)COP(O)(O)=O
InChI Identifier
InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)
InChI KeyHIQNVODXENYOFK-UHFFFAOYSA-N