Showing metabocard for Acetylhomoserine (MMDBc0000666)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-12-10 18:52:17 UTC
Update Date2022-08-31 06:10:49 UTC
Metabolite IDMMDBc0000666
Metabolite Identification
Common NameAcetylhomoserine
DescriptionAcetylhomoserine is found in pulses. Acetylhomoserine is found in Pisum sativum (peas)
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be1c1f0f0>


  Mrv1652307171819242D          

 11 10  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be1c1f0f0>

HMDB0029423
     RDKit          3D
Acetylhomoserine
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.6953   -0.0313    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.0244   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.5492   -1.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -0.4685   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -0.3590   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.9579   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.2688    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -0.8881    0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    1.1738    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    2.0060    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    1.6961    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    0.9771    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -0.7343    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660   -0.2882    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -0.9610   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    0.6779   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -0.9720   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   -2.0179   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -0.4775    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -1.8594    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -0.7350    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3993    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 11 22  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be1c1f0f0>


  Mrv1652307171819242D          

 11 10  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000666

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)OCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)

> <INCHI_KEY>
FCXZBWSIAGGPCB-UHFFFAOYSA-N

> <FORMULA>
C6H11NO4

> <MOLECULAR_WEIGHT>
161.1558

> <EXACT_MASS>
161.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.543185352052863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-2-aminobutanoic acid

> <ALOGPS_LOGP>
-2.87

> <JCHEM_LOGP>
-3.387033704166865

> <ALOGPS_LOGS>
-0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.015703027729805

> <JCHEM_PKA_STRONGEST_BASIC>
9.458194751674373

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
36.057900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-acetylhomoserine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x0000560be1c1f0f0>

HMDB0029423
     RDKit          3D
Acetylhomoserine
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.6953   -0.0313    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.0244   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.5492   -1.5269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -0.4685   -0.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -0.3590   -1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.9579   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -0.2688    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558   -0.8881    0.9417 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7227    1.1738    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    2.0060    0.0426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835    1.6961    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    0.9771    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516   -0.7343    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660   -0.2882    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7053   -0.9610   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2009    0.6779   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -0.9720   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605   -2.0179   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343   -0.4775    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263   -1.8594    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -0.7350    1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8039    1.3993    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 11 22  1  0
M  END
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PDB for #<Metabolite:0x0000560be1c1f0f0>

HEADER    PROTEIN                                 17-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-18         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3    5                                                       
CONECT    3    2   11                                                       
CONECT    4    1    8   11                                                  
CONECT    5    2    6    7                                                  
CONECT    6    5    9   10                                                  
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    3    4                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for #<Metabolite:0x0000560be1c1f0f0>

COMPND    HMDB0029423
HETATM    1  C1  UNL     1      -3.695  -0.031   0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.584   0.024  -0.414  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.816   0.549  -1.527  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.321  -0.469  -0.163  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.332  -0.359  -1.183  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.975  -0.958  -0.705  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.498  -0.269   0.527  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.756  -0.888   0.942  1.00  0.00           N  
HETATM    9  C6  UNL     1       1.723   1.174   0.366  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.830   2.006   0.043  1.00  0.00           O  
HETATM   11  O4  UNL     1       2.984   1.696   0.575  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.803   0.977   1.018  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.452  -0.734   1.416  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.666  -0.288   0.113  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.705  -0.961  -2.067  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.201   0.678  -1.551  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.738  -0.972  -1.489  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.761  -2.018  -0.403  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.734  -0.477   1.334  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.826  -1.859   0.620  1.00  0.00           H  
HETATM   21  H10 UNL     1       2.946  -0.735   1.939  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.804   1.399   0.043  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8    9   19
CONECT    8   20   21
CONECT    9   10   10   11
CONECT   11   22
END
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SMILES for #<Metabolite:0x0000560be1c1f0f0>

CC(=O)OCCC(N)C(O)=O
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INCHI for #<Metabolite:0x0000560be1c1f0f0>

InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)
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Synonyms
ValueSource
4-Acetoxy-2-aminobutanoic acidHMDB
Homoserine acetateHMDB
O-Acetyl-L-homoserineHMDB
O-AcetylhomoserineHMDB
Molecular FormulaC6H11NO4
Average Mass161.1558
Monoisotopic Mass161.068807845
IUPAC Name4-(acetyloxy)-2-aminobutanoic acid
Traditional NameO-acetylhomoserine
CAS Registry NumberNot Available
SMILES
CC(=O)OCCC(N)C(O)=O
InChI Identifier
InChI=1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)
InChI KeyFCXZBWSIAGGPCB-UHFFFAOYSA-N