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Showing metabocard for N-Acetyl-dl-penicillamine (HMDB0255055)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:35:17 UTC
Update Date2022-09-22 17:44:25 UTC
HMDB IDHMDB0255055
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Acetyl-dl-penicillamine
DescriptionN-Acetyl-dl-penicillamine belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on N-Acetyl-dl-penicillamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-acetyl-dl-penicillamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Acetyl-dl-penicillamine 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 HMDB0255055 (N-Acetyl-dl-penicillamine)


  Mrv1652309112116352D          

 12 11  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255055 (N-Acetyl-dl-penicillamine)

HMDB0255073
     RDKit          3D
N-Acetylpenicillamine
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.3880    0.2528   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    0.5520   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    1.0906   -2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.2490   -0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    0.5399   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    1.4417    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    1.8434    1.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    1.8769    1.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.7174    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -0.3331    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -1.2775    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -1.9083   -1.2174 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    1.1460   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.1664   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244   -0.5150   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.2019    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.0078   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.7872    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.5839   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -0.2044    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -1.1390   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -2.3026    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.6716    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -1.3404    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -1.5938   -2.2091 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

3D SDF for HMDB0255055 (N-Acetyl-dl-penicillamine)


  Mrv1652309112116352D          

 12 11  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255055

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC(C(O)=O)C(C)(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)

> <INCHI_KEY>
MNNBCKASUFBXCO-UHFFFAOYSA-N

> <FORMULA>
C7H13NO3S

> <MOLECULAR_WEIGHT>
191.25

> <EXACT_MASS>
191.061614457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.914428139424487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-acetamido-3-methyl-3-sulfanylbutanoic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
-0.06580951799999998

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.839697179846365

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.010951531366146

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6593491304858698

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
46.668800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetylpenicillamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255055 (N-Acetyl-dl-penicillamine)

HMDB0255073
     RDKit          3D
N-Acetylpenicillamine
 25 24  0  0  0  0  0  0  0  0999 V2000
    3.3880    0.2528   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499    0.5520   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    1.0906   -2.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    0.2490   -0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    0.5399   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    1.4417    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    1.8434    1.7176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758    1.8769    1.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.7174    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717   -0.3331    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -1.2775    1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8510   -1.9083   -1.2174 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    1.1460   -1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -0.1664   -2.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244   -0.5150   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.2019    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5998    1.0078   -1.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258    1.7872    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.5839   -0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -0.2044    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   -1.1390   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2151   -2.3026    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -0.6716    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -1.3404    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -1.5938   -2.2091 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  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

PDB for HMDB0255055 (N-Acetyl-dl-penicillamine)

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       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.644   0.976   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.977  -4.414   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.310  -4.414   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.977  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.747  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       6.311  -0.564   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0255055 (N-Acetyl-dl-penicillamine)

COMPND    HMDB0255073
HETATM    1  C1  UNL     1       3.388   0.253  -1.521  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.950   0.552  -1.419  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.386   1.091  -2.391  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.202   0.249  -0.265  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.223   0.540  -0.151  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.400   1.442   1.006  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.562   1.843   1.718  1.00  0.00           O  
HETATM    8  O3  UNL     1      -1.676   1.877   1.339  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.016  -0.717   0.125  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.472  -0.333   0.228  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.554  -1.277   1.449  1.00  0.00           C  
HETATM   12  S1  UNL     1      -0.851  -1.908  -1.217  1.00  0.00           S  
HETATM   13  H1  UNL     1       4.012   1.146  -1.318  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.590  -0.166  -2.543  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.724  -0.515  -0.767  1.00  0.00           H  
HETATM   16  H4  UNL     1       1.695  -0.202   0.537  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.600   1.008  -1.060  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.926   1.787   2.335  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.720   0.584  -0.322  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.760  -0.204   1.287  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.130  -1.139  -0.195  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.215  -2.303   1.291  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.246  -0.672   1.894  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.419  -1.340   2.169  1.00  0.00           H  
HETATM   25  H13 UNL     1      -1.794  -1.594  -2.209  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5   16
CONECT    5    6    9   17
CONECT    6    7    7    8
CONECT    8   18
CONECT    9   10   11   12
CONECT   10   19   20   21
CONECT   11   22   23   24
CONECT   12   25
END
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SMILES for HMDB0255055 (N-Acetyl-dl-penicillamine)

CC(=O)NC(C(O)=O)C(C)(C)S
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INCHI for HMDB0255055 (N-Acetyl-dl-penicillamine)

InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-[(1-Hydroxyethylidene)amino]-3-methyl-3-sulfanylbutanoateHMDB
2-[(1-Hydroxyethylidene)amino]-3-methyl-3-sulphanylbutanoateHMDB
2-[(1-Hydroxyethylidene)amino]-3-methyl-3-sulphanylbutanoic acidHMDB
N-AcetylpenicillamineHMDB
N-Acetylpenicillamine, (D)-isomerHMDB
N-Acetylpenicillamine, (L)-isomerHMDB
Chemical FormulaC7H13NO3S
Average Molecular Weight191.25
Monoisotopic Molecular Weight191.061614457
IUPAC Name2-acetamido-3-methyl-3-sulfanylbutanoic acid
Traditional NameN-acetylpenicillamine
CAS Registry NumberNot Available
SMILES
CC(=O)NC(C(O)=O)C(C)(C)S
InChI Identifier
InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)
InChI KeyMNNBCKASUFBXCO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Valine or derivatives
  • Branched fatty acid
  • Thia fatty acid
  • Methyl-branched fatty acid
  • Fatty acid
  • Fatty acyl
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Alkylthiol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot 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
logP0.99ALOGPS
logP-0.066ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.01ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.67 m³·mol⁻¹ChemAxon
Polarizability18.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+142.44330932474
DeepCCS[M-H]-140.04730932474
DeepCCS[M-2H]-175.01230932474
DeepCCS[M+Na]+149.44330932474
AllCCS[M+H]+139.932859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+143.232859911
AllCCS[M+Na]+144.132859911
AllCCS[M-H]-139.932859911
AllCCS[M+Na-2H]-141.732859911
AllCCS[M+HCOO]-143.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.5914 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.32 minutes32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Acetyl-dl-penicillamine,1TMS,isomer #3CC(=O)N(C(C(=O)O)C(C)(C)S)[Si](C)(C)C1558.9Semi standard non polar33892256
N-Acetyl-dl-penicillamine,1TMS,isomer #3CC(=O)N(C(C(=O)O)C(C)(C)S)[Si](C)(C)C1512.2Standard non polar33892256
N-Acetyl-dl-penicillamine,1TMS,isomer #3CC(=O)N(C(C(=O)O)C(C)(C)S)[Si](C)(C)C2044.6Standard polar33892256
N-Acetyl-dl-penicillamine,2TMS,isomer #1CC(=O)NC(C(=O)O[Si](C)(C)C)C(C)(C)S[Si](C)(C)C1729.9Semi standard non polar33892256
N-Acetyl-dl-penicillamine,2TMS,isomer #1CC(=O)NC(C(=O)O[Si](C)(C)C)C(C)(C)S[Si](C)(C)C1681.4Standard non polar33892256
N-Acetyl-dl-penicillamine,2TMS,isomer #1CC(=O)NC(C(=O)O[Si](C)(C)C)C(C)(C)S[Si](C)(C)C1960.9Standard polar33892256
N-Acetyl-dl-penicillamine,2TMS,isomer #2CC(=O)N(C(C(=O)O[Si](C)(C)C)C(C)(C)S)[Si](C)(C)C1562.1Semi standard non polar33892256
N-Acetyl-dl-penicillamine,2TMS,isomer #2CC(=O)N(C(C(=O)O[Si](C)(C)C)C(C)(C)S)[Si](C)(C)C1625.5Standard non polar33892256
N-Acetyl-dl-penicillamine,2TMS,isomer #2CC(=O)N(C(C(=O)O[Si](C)(C)C)C(C)(C)S)[Si](C)(C)C1915.0Standard polar33892256
N-Acetyl-dl-penicillamine,2TMS,isomer #3CC(=O)N(C(C(=O)O)C(C)(C)S[Si](C)(C)C)[Si](C)(C)C1714.9Semi standard non polar33892256
N-Acetyl-dl-penicillamine,2TMS,isomer #3CC(=O)N(C(C(=O)O)C(C)(C)S[Si](C)(C)C)[Si](C)(C)C1689.0Standard non polar33892256
N-Acetyl-dl-penicillamine,2TMS,isomer #3CC(=O)N(C(C(=O)O)C(C)(C)S[Si](C)(C)C)[Si](C)(C)C1966.0Standard polar33892256
N-Acetyl-dl-penicillamine,3TMS,isomer #1CC(=O)N(C(C(=O)O[Si](C)(C)C)C(C)(C)S[Si](C)(C)C)[Si](C)(C)C1756.9Semi standard non polar33892256
N-Acetyl-dl-penicillamine,3TMS,isomer #1CC(=O)N(C(C(=O)O[Si](C)(C)C)C(C)(C)S[Si](C)(C)C)[Si](C)(C)C1784.9Standard non polar33892256
N-Acetyl-dl-penicillamine,3TMS,isomer #1CC(=O)N(C(C(=O)O[Si](C)(C)C)C(C)(C)S[Si](C)(C)C)[Si](C)(C)C1776.4Standard polar33892256
N-Acetyl-dl-penicillamine,1TBDMS,isomer #1CC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1804.9Semi standard non polar33892256
N-Acetyl-dl-penicillamine,1TBDMS,isomer #1CC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1718.8Standard non polar33892256
N-Acetyl-dl-penicillamine,1TBDMS,isomer #1CC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S2186.7Standard polar33892256
N-Acetyl-dl-penicillamine,1TBDMS,isomer #2CC(=O)NC(C(=O)O)C(C)(C)S[Si](C)(C)C(C)(C)C1950.5Semi standard non polar33892256
N-Acetyl-dl-penicillamine,1TBDMS,isomer #2CC(=O)NC(C(=O)O)C(C)(C)S[Si](C)(C)C(C)(C)C1806.4Standard non polar33892256
N-Acetyl-dl-penicillamine,1TBDMS,isomer #2CC(=O)NC(C(=O)O)C(C)(C)S[Si](C)(C)C(C)(C)C2349.7Standard polar33892256
N-Acetyl-dl-penicillamine,2TBDMS,isomer #1CC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S[Si](C)(C)C(C)(C)C2207.2Semi standard non polar33892256
N-Acetyl-dl-penicillamine,2TBDMS,isomer #1CC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S[Si](C)(C)C(C)(C)C2130.3Standard non polar33892256
N-Acetyl-dl-penicillamine,2TBDMS,isomer #1CC(=O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S[Si](C)(C)C(C)(C)C2167.1Standard polar33892256
N-Acetyl-dl-penicillamine,2TBDMS,isomer #2CC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S)[Si](C)(C)C(C)(C)C2030.6Semi standard non polar33892256
N-Acetyl-dl-penicillamine,2TBDMS,isomer #2CC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S)[Si](C)(C)C(C)(C)C2109.5Standard non polar33892256
N-Acetyl-dl-penicillamine,2TBDMS,isomer #2CC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S)[Si](C)(C)C(C)(C)C2190.4Standard polar33892256
N-Acetyl-dl-penicillamine,2TBDMS,isomer #3CC(=O)N(C(C(=O)O)C(C)(C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2224.8Semi standard non polar33892256
N-Acetyl-dl-penicillamine,2TBDMS,isomer #3CC(=O)N(C(C(=O)O)C(C)(C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2133.4Standard non polar33892256
N-Acetyl-dl-penicillamine,2TBDMS,isomer #3CC(=O)N(C(C(=O)O)C(C)(C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2182.2Standard polar33892256
N-Acetyl-dl-penicillamine,3TBDMS,isomer #1CC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2465.2Semi standard non polar33892256
N-Acetyl-dl-penicillamine,3TBDMS,isomer #1CC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2421.0Standard non polar33892256
N-Acetyl-dl-penicillamine,3TBDMS,isomer #1CC(=O)N(C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2177.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-dl-penicillamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9400000000-67077e88eb7c401e21752021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-dl-penicillamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-dl-penicillamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-dl-penicillamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-dl-penicillamine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-dl-penicillamine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Acetyl-dl-penicillamine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID25469
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27372
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 ]