Showing metabocard for (R)-mandelamide (MMDBc0054095)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 22:52:40 UTC
Update Date2025-10-07 16:08:22 UTC
Metabolite IDMMDBc0054095
Metabolite Identification
Common Name(R)-mandelamide
Description(R)-mandelamide is a member of the amide chemical class. There is limited literature available on this metabolite, and further research may be needed to fully understand its biological significance and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9aa361a4f0>

 
  Mrv1533006071509372D          
 
 11 11  0  0  1  0            999 V2000
   14.4275  -10.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275   -9.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7106  -10.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1341  -10.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1376   -9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7141   -9.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7106  -11.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1341  -11.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8545   -9.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1410   -8.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275  -11.9729    0.0000 C   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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9aa361a4f0>

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3D SDF for #<Metabolite:0x00007f9aa361a4f0>
 
  Mrv1533006071509372D          
 
 11 11  0  0  1  0            999 V2000
   14.4275  -10.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275   -9.4997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7106  -10.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1341  -10.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1376   -9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7141   -9.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7106  -11.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1341  -11.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8545   -9.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1410   -8.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275  -11.9729    0.0000 C   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  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054095

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1

> <INCHI_KEY>
MAGPZHKLEZXLNU-SSDOTTSWSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.165

> <EXACT_MASS>
151.063328534

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.053983180933546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-hydroxy-2-phenylacetamide

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.08889303100000007

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.444935077466106

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.470764152717788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.904953112698874

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
40.525999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-mandelamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9aa361a4f0>
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PDB for #<Metabolite:0x00007f9aa361a4f0>
HEADER    PROTEIN                                 07-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JUN-15         0                                  
HETATM    1  C   UNK     0      26.931 -19.269   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.931 -17.733   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.593 -20.044   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.250 -20.044   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.257 -16.971   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      25.600 -16.964   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      25.593 -21.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.250 -21.587   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      29.595 -17.733   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      28.263 -15.428   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      26.931 -22.349   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2                                                            
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5                                                            
CONECT   10    5                                                            
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for #<Metabolite:0x00007f9aa361a4f0>
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SMILES for #<Metabolite:0x00007f9aa361a4f0>
NC(=O)[C@H](O)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f9aa361a4f0>
InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1
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SynonymsNot Available
Molecular FormulaC8H9NO2
Average Mass151.165
Monoisotopic Mass151.063328534
IUPAC Name(2R)-2-hydroxy-2-phenylacetamide
Traditional Name(R)-mandelamide
CAS Registry NumberNot Available
SMILES
NC(=O)[C@H](O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)/t7-/m1/s1
InChI KeyMAGPZHKLEZXLNU-SSDOTTSWSA-N