Showing metabocard for D-phenylalanine (MMDBc0000315)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-28 18:32:21 UTC
Update Date2024-10-13 14:58:32 UTC
Metabolite IDMMDBc0000315
Metabolite Identification
Common NameD-phenylalanine
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f92056e35b8>


  Mrv0541 02231216172D          

 12 12  0  0  1  0            999 V2000
    1.4290    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f92056e35b8>

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3D SDF for #<Metabolite:0x00007f92056e35b8>

  Mrv0541 02231216172D          

 12 12  0  0  1  0            999 V2000
    1.4290    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000315

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1

> <INCHI_KEY>
COLNVLDHVKWLRT-MRVPVSSYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.133886891513043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-1.35

> <JCHEM_LOGP>
-1.184438468740489

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.469229772182635

> <JCHEM_PKA_STRONGEST_BASIC>
9.446936344396194

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
45.11630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-phenylalanine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f92056e35b8>
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PDB for #<Metabolite:0x00007f92056e35b8>
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       2.667   3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for #<Metabolite:0x00007f92056e35b8>
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SMILES for #<Metabolite:0x00007f92056e35b8>
N[C@H](CC1=CC=CC=C1)C(O)=O
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INCHI for #<Metabolite:0x00007f92056e35b8>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
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Synonyms
ValueSource
D-alpha-Amino-beta-phenylpropionic acidChEBI
D-PheChEBI
DPNChEBI
Phenylalanine D-formChEBI
D-a-Amino-b-phenylpropionateGenerator
D-a-Amino-b-phenylpropionic acidGenerator
D-alpha-Amino-beta-phenylpropionateGenerator
D-Α-amino-β-phenylpropionateGenerator
D-Α-amino-β-phenylpropionic acidGenerator
Molecular FormulaC9H11NO2
Average Mass165.1891
Monoisotopic Mass165.078978601
IUPAC Name(2R)-2-amino-3-phenylpropanoic acid
Traditional NameD-phenylalanine
CAS Registry NumberNot Available
SMILES
N[C@H](CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
InChI KeyCOLNVLDHVKWLRT-MRVPVSSYSA-N