Showing metabocard for (S)-serinol phosphate (MMDBc0055078)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:41:27 UTC
Update Date2022-08-12 20:09:13 UTC
Metabolite IDMMDBc0055078
Metabolite Identification
Common Name(S)-serinol phosphate
Description(2S)-2-amino-3-(hydrogen phosphonatooxy)propan-1-ol belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. Based on a literature review very few articles have been published on (2S)-2-amino-3-(hydrogen phosphonatooxy)propan-1-ol.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf0e63b80>


  Mrv1652306172221412D          

 11 10  0  0  1  0            999 V2000
    2.4750   -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
    2.0625   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    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  0  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
    1.6500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  5  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
  3 11  1  6  0  0  0
M  CHG  1   6  -1
M  END
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3D MOL for #<Metabolite:0x00007fecf0e63b80>

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3D SDF for #<Metabolite:0x00007fecf0e63b80>

  Mrv1652306172221412D          

 11 10  0  0  1  0            999 V2000
    2.4750   -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
    2.0625   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    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  0  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
    1.6500   -1.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  0  0  0
  5  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
  3 11  1  6  0  0  0
M  CHG  1   6  -1
M  END
> <DATABASE_ID>
MMDBc0055078

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p-1/t3-/m0/s1

> <INCHI_KEY>
WDWYJNPKBKWDBL-VKHMYHEASA-M

> <FORMULA>
C3H9NO5P

> <MOLECULAR_WEIGHT>
170.081

> <EXACT_MASS>
170.022382972

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.630102859365653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(hydrogen phosphonooxy)propan-1-ol

> <JCHEM_LOGP>
-3.0816271790400642

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.556709423661947

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5299444913854345

> <JCHEM_PKA_STRONGEST_BASIC>
9.691759774550967

> <JCHEM_POLAR_SURFACE_AREA>
115.84000000000002

> <JCHEM_REFRACTIVITY>
31.9248

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(hydrogen phosphonooxy)propan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecf0e63b80>
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PDB for #<Metabolite:0x00007fecf0e63b80>
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       4.620  -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       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.620  -0.000   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   10  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   11  H   UNK     0       3.080  -2.667   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    3    9                                                       
CONECT    3    1    2    4   11                                             
CONECT    4    3                                                            
CONECT    5    1                                                            
CONECT    6   10                                                            
CONECT    7   10                                                            
CONECT    8   10                                                            
CONECT    9    2   10                                                       
CONECT   10    6    7    8    9                                             
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007fecf0e63b80>
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SMILES for #<Metabolite:0x00007fecf0e63b80>
[H][C@](N)(CO)COP(O)([O-])=O
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INCHI for #<Metabolite:0x00007fecf0e63b80>
InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p-1/t3-/m0/s1
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SynonymsNot Available
Molecular FormulaC3H9NO5P
Average Mass170.081
Monoisotopic Mass170.022382972
IUPAC Name(2S)-2-amino-3-(hydrogen phosphonooxy)propan-1-ol
Traditional Name(2S)-2-amino-3-(hydrogen phosphonooxy)propan-1-ol
CAS Registry NumberNot Available
SMILES
[H][C@](N)(CO)COP(O)([O-])=O
InChI Identifier
InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p-1/t3-/m0/s1
InChI KeyWDWYJNPKBKWDBL-VKHMYHEASA-M