Showing metabocard for N-Acetyl-D-valine (MMDBc0033170)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:37:34 UTC
Update Date2022-08-31 22:27:06 UTC
Metabolite IDMMDBc0033170
Metabolite Identification
Common NameN-Acetyl-D-valine
Description
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fecf0e550d0>

76475
  Mrv0541 02241222392D          

 11 10  0  0  1  0            999 V2000
    2.0930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  6  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecf0e550d0>

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3D SDF for #<Metabolite:0x00007fecf0e550d0>
76475
  Mrv0541 02241222392D          

 11 10  0  0  1  0            999 V2000
    2.0930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  6  4  1  6  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033170

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m1/s1

> <INCHI_KEY>
IHYJTAOFMMMOPX-ZCFIWIBFSA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.183

> <EXACT_MASS>
159.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.21941714971011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-acetamido-3-methylbutanoic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
0.12763050966666675

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.493791320219728

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.1129656275147015

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8747609507090192

> <JCHEM_POLAR_SURFACE_AREA>
66.39999999999999

> <JCHEM_REFRACTIVITY>
38.936699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-valine, N-acetyl-

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fecf0e550d0>
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PDB for #<Metabolite:0x00007fecf0e550d0>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 76475                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.907   0.000   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.241   2.310   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       9.242  -1.540   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       7.908   0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.574  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.241  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.908  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.241   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.242   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.576   0.770   0.000  0.00  0.00           C+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    6   10                                                       
CONECT    5    6    7    8                                                  
CONECT    6    4    5    9                                                  
CONECT    7    5                                                            
CONECT    8    5                                                            
CONECT    9    1    2    6                                                  
CONECT   10    3    4   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for #<Metabolite:0x00007fecf0e550d0>
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SMILES for #<Metabolite:0x00007fecf0e550d0>
CC(C)[C@@H](NC(C)=O)C(O)=O
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INCHI for #<Metabolite:0x00007fecf0e550d0>
InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m1/s1
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SynonymsNot Available
Molecular FormulaC7H13NO3
Average Mass159.183
Monoisotopic Mass159.089543287
IUPAC Name(2R)-2-acetamido-3-methylbutanoic acid
Traditional NameD-valine, N-acetyl-
CAS Registry Number17916-88-0
SMILES
CC(C)[C@@H](NC(C)=O)C(O)=O
InChI Identifier
InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)/t6-/m1/s1
InChI KeyIHYJTAOFMMMOPX-ZCFIWIBFSA-N