Showing metabocard for (R)-mandelamide (MMDBc0054095)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:52:40 UTC
Update Date2022-09-01 02:27:11 UTC
Metabolite IDMMDBc0054095
Metabolite Identification
Common Name(R)-mandelamide
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fa4c80130a0>

 
  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:0x00007fa4c80130a0>

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3D SDF for #<Metabolite:0x00007fa4c80130a0>
 
  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:0x00007fa4c80130a0>
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PDB for #<Metabolite:0x00007fa4c80130a0>
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:0x00007fa4c80130a0>
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SMILES for #<Metabolite:0x00007fa4c80130a0>
NC(=O)[C@H](O)C1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fa4c80130a0>
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