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Showing metabocard for D,L-Buthionine (HMDB0250809)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:55:04 UTC
Update Date2021-09-26 23:02:29 UTC
HMDB IDHMDB0250809
Secondary Accession NumbersNone
Metabolite Identification
Common NameD,L-Buthionine
DescriptionD,L-Buthionine belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a significant number of articles have been published on D,L-Buthionine. This compound has been identified in human blood as reported by (PMID: 31557052 ). D,l-buthionine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically D,L-Buthionine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0250809 (D,L-Buthionine)


  Mrv1652309112109552D          

 12 11  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0250809 (D,L-Buthionine)

HMDB0253878
     RDKit          3D
L-Buthionine
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.3171    0.1242   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.7883    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -0.1536    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.1276   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.2778   -1.4581 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    0.5343   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -0.5435   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.0088    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -1.2038    0.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974    0.7728   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    0.3716   -0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    1.9817   -1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -0.5938   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    0.9566   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.2889    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.5683    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.2671   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.3668    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -0.7634    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -1.6713   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -1.8975    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    1.2356    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    1.0779   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -1.1686   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -1.2015    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    0.6117    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -1.7454   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -1.8307    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734    2.8192   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
M  END
Download

3D SDF for HMDB0250809 (D,L-Buthionine)


  Mrv1652309112109552D          

 12 11  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250809

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCSCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO2S/c1-2-3-5-12-6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)

> <INCHI_KEY>
LAXXPOJCFVMVAX-UHFFFAOYSA-N

> <FORMULA>
C8H17NO2S

> <MOLECULAR_WEIGHT>
191.29

> <EXACT_MASS>
191.097999965

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.058441614314663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(butylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.9688309603695765

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7249940964846995

> <JCHEM_PKA_STRONGEST_BASIC>
9.50232062910308

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
51.5088

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-(butylsulfanyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0250809 (D,L-Buthionine)

HMDB0253878
     RDKit          3D
L-Buthionine
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.3171    0.1242   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.7883    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -0.1536    0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502   -1.1276   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930   -0.2778   -1.4581 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    0.5343   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947   -0.5435   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.0088    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -1.2038    0.7760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974    0.7728   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    0.3716   -0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    1.9817   -1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -0.5938   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    0.9566   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.2889    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.5683    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.2671   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    0.3668    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -0.7634    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -1.6713   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -1.8975    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    1.2356    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926    1.0779   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -1.1686   -1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -1.2015    0.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    0.6117    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -1.7454   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1127   -1.8307    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734    2.8192   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 12 29  1  0
M  END
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PDB for HMDB0250809 (D,L-Buthionine)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.263   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       9.597   4.001   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0250809 (D,L-Buthionine)

COMPND    HMDB0250809
HETATM    1  C1  UNL     1       4.527  -0.136   0.747  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.352  -0.910   0.174  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.347   0.006  -0.463  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.160  -0.743  -1.041  1.00  0.00           C  
HETATM    5  S1  UNL     1       0.009   0.451  -1.788  1.00  0.00           S  
HETATM    6  C5  UNL     1      -0.708   1.493  -0.500  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.588   0.592   0.365  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.686  -0.023  -0.513  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.447   1.057  -1.063  1.00  0.00           N  
HETATM   10  C8  UNL     1      -3.549  -0.865   0.340  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.004  -1.839   0.930  1.00  0.00           O  
HETATM   12  O2  UNL     1      -4.903  -0.602   0.491  1.00  0.00           O  
HETATM   13  H1  UNL     1       5.108   0.339  -0.076  1.00  0.00           H  
HETATM   14  H2  UNL     1       5.187  -0.846   1.257  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.168   0.607   1.493  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.916  -1.517   1.004  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.779  -1.623  -0.551  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.885   0.555  -1.272  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.009   0.753   0.278  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.528  -1.407  -1.832  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.647  -1.337  -0.283  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.081   1.973   0.102  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.333   2.249  -0.977  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.037   1.218   1.163  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.988  -0.196   0.865  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.228  -0.674  -1.284  1.00  0.00           H  
HETATM   27  H15 UNL     1      -4.321   0.814  -1.534  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.385   1.957  -0.586  1.00  0.00           H  
HETATM   29  H17 UNL     1      -5.525  -1.344   0.142  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   10   26
CONECT    9   27   28
CONECT   10   11   11   12
CONECT   12   29
END
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SMILES for HMDB0250809 (D,L-Buthionine)

CCCCSCCC(N)C(O)=O
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INCHI for HMDB0250809 (D,L-Buthionine)

InChI=1S/C8H17NO2S/c1-2-3-5-12-6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ButhionineMeSH
Buthionine, (D)-isomerMeSH
Buthionine, (DL)-isomerMeSH
Buthionine, (L)-isomerMeSH
Chemical FormulaC8H17NO2S
Average Molecular Weight191.29
Monoisotopic Molecular Weight191.097999965
IUPAC Name2-amino-4-(butylsulfanyl)butanoic acid
Traditional Name2-amino-4-(butylsulfanyl)butanoic acid
CAS Registry NumberNot Available
SMILES
CCCCSCCC(N)C(O)=O
InChI Identifier
InChI=1S/C8H17NO2S/c1-2-3-5-12-6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChI KeyLAXXPOJCFVMVAX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Thia fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Thioether
  • Sulfenyl compound
  • Dialkylthioether
  • Amine
  • Organic oxygen compound
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Primary aliphatic amine
  • Carbonyl group
  • Organopnictogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.44ALOGPS
logP-0.97ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity51.51 m³·mol⁻¹ChemAxon
Polarizability22.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.71830932474
DeepCCS[M-H]-142.47530932474
DeepCCS[M-2H]-179.61430932474
DeepCCS[M+Na]+154.56830932474
AllCCS[M+H]+143.932859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+147.132859911
AllCCS[M+Na]+148.132859911
AllCCS[M-H]-145.132859911
AllCCS[M+Na-2H]-146.932859911
AllCCS[M+HCOO]-149.032859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
D,L-Buthionine,1TMS,isomer #1CCCCSCCC(N)C(=O)O[Si](C)(C)C1671.4Semi standard non polar33892256
D,L-Buthionine,1TMS,isomer #1CCCCSCCC(N)C(=O)O[Si](C)(C)C1678.6Standard non polar33892256
D,L-Buthionine,1TMS,isomer #1CCCCSCCC(N)C(=O)O[Si](C)(C)C2576.5Standard polar33892256
D,L-Buthionine,1TMS,isomer #2CCCCSCCC(N[Si](C)(C)C)C(=O)O1756.1Semi standard non polar33892256
D,L-Buthionine,1TMS,isomer #2CCCCSCCC(N[Si](C)(C)C)C(=O)O1661.5Standard non polar33892256
D,L-Buthionine,1TMS,isomer #2CCCCSCCC(N[Si](C)(C)C)C(=O)O2387.9Standard polar33892256
D,L-Buthionine,2TMS,isomer #1CCCCSCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1787.6Semi standard non polar33892256
D,L-Buthionine,2TMS,isomer #1CCCCSCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1774.4Standard non polar33892256
D,L-Buthionine,2TMS,isomer #1CCCCSCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C1990.7Standard polar33892256
D,L-Buthionine,2TMS,isomer #2CCCCSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1917.1Semi standard non polar33892256
D,L-Buthionine,2TMS,isomer #2CCCCSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1823.3Standard non polar33892256
D,L-Buthionine,2TMS,isomer #2CCCCSCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2200.7Standard polar33892256
D,L-Buthionine,3TMS,isomer #1CCCCSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1952.2Semi standard non polar33892256
D,L-Buthionine,3TMS,isomer #1CCCCSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1907.7Standard non polar33892256
D,L-Buthionine,3TMS,isomer #1CCCCSCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1937.3Standard polar33892256
D,L-Buthionine,2TBDMS,isomer #1CCCCSCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2232.6Semi standard non polar33892256
D,L-Buthionine,2TBDMS,isomer #1CCCCSCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2194.6Standard non polar33892256
D,L-Buthionine,2TBDMS,isomer #1CCCCSCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2231.1Standard polar33892256
D,L-Buthionine,2TBDMS,isomer #2CCCCSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2335.8Semi standard non polar33892256
D,L-Buthionine,2TBDMS,isomer #2CCCCSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2236.3Standard non polar33892256
D,L-Buthionine,2TBDMS,isomer #2CCCCSCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2355.4Standard polar33892256
D,L-Buthionine,3TBDMS,isomer #1CCCCSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2613.0Semi standard non polar33892256
D,L-Buthionine,3TBDMS,isomer #1CCCCSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2492.3Standard non polar33892256
D,L-Buthionine,3TBDMS,isomer #1CCCCSCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2300.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - D,L-Buthionine GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-9200000000-978b67b23f3c4fe8e7c12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D,L-Buthionine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D,L-Buthionine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D,L-Buthionine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - D,L-Buthionine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D,L-Buthionine 10V, Positive-QTOFsplash10-0k96-2900000000-6d3b0daa5bf54e92c1602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D,L-Buthionine 20V, Positive-QTOFsplash10-0a4i-9400000000-b6696f2e284b3aa995982021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D,L-Buthionine 40V, Positive-QTOFsplash10-0a4i-9000000000-5eab8948fd6f9aabe8282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D,L-Buthionine 10V, Negative-QTOFsplash10-000l-9700000000-1833c99911f067b90f162021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D,L-Buthionine 20V, Negative-QTOFsplash10-000i-9000000000-95292728fbe24d1aa2a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - D,L-Buthionine 40V, Negative-QTOFsplash10-001i-9000000000-ac9e06c78a83d84002ec2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID2006837
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2724716
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]