Showing metabocard for D-1-Aminopropan-2-ol O-phosphate (MMDBc0049858)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:44:55 UTC
Update Date2022-09-01 02:16:40 UTC
Metabolite IDMMDBc0049858
Metabolite Identification
Common NameD-1-Aminopropan-2-ol O-phosphate
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1240d29818>

 
  Mrv1533006041517192D          
 
  9  8  0  0  1  0            999 V2000
   10.3179   -9.5308    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3254  -10.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -8.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1404   -9.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4916   -9.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3254  -11.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0417  -11.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6128  -11.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7543  -11.1833    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
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f1240d29818>

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3D SDF for #<Metabolite:0x00007f1240d29818>
 
  Mrv1533006041517192D          
 
  9  8  0  0  1  0            999 V2000
   10.3179   -9.5308    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.3254  -10.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3179   -8.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1404   -9.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4916   -9.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3254  -11.1833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0417  -11.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6128  -11.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7543  -11.1833    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
  6  2  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049858

> <DATABASE_NAME>
MIME

> <SMILES>
C[C@H](CN)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1

> <INCHI_KEY>
YBOLZUJJGUZUDC-GSVOUGTGSA-N

> <FORMULA>
C3H10NO4P

> <MOLECULAR_WEIGHT>
155.09

> <EXACT_MASS>
155.034744804

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.858633485929335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R)-1-aminopropan-2-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-2.0347036572501587

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.548414037985216

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5188310713785698

> <JCHEM_PKA_STRONGEST_BASIC>
10.062331749953842

> <JCHEM_POLAR_SURFACE_AREA>
92.77999999999999

> <JCHEM_REFRACTIVITY>
31.5028

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-1-aminopropan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f1240d29818>
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PDB for #<Metabolite:0x00007f1240d29818>
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      19.260 -17.791   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      19.274 -19.340   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      19.260 -16.248   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      20.795 -17.777   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      17.718 -17.798   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      19.274 -20.876   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.611 -21.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.944 -21.647   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      21.941 -20.876   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    8                                                  
CONECT    7    6    9                                                       
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for #<Metabolite:0x00007f1240d29818>
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SMILES for #<Metabolite:0x00007f1240d29818>
C[C@H](CN)OP(O)(O)=O
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INCHI for #<Metabolite:0x00007f1240d29818>
InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1
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Synonyms
ValueSource
(1R)-2-Amino-1-methylethyl dihydrogen phosphateChEBI
D-1-Aminopropan-2-ol O-phosphateChEBI
(1R)-2-Amino-1-methylethyl dihydrogen phosphoric acidGenerator
D-1-Aminopropan-2-ol O-phosphoric acidGenerator
(R)-1-Aminopropan-2-yl phosphoric acidGenerator
Molecular FormulaC3H10NO4P
Average Mass155.09
Monoisotopic Mass155.034744804
IUPAC Name{[(2R)-1-aminopropan-2-yl]oxy}phosphonic acid
Traditional Name[(2R)-1-aminopropan-2-yl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
C[C@H](CN)OP(O)(O)=O
InChI Identifier
InChI=1S/C3H10NO4P/c1-3(2-4)8-9(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1
InChI KeyYBOLZUJJGUZUDC-GSVOUGTGSA-N