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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:33:39 UTC

Update Date

2021-09-26 23:11:44 UTC

HMDB ID

HMDB0256234

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzylpenicilloyl

Description

2-{1-[(1-hydroxy-2-phenylethylidene)amino]-2-oxopropyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Based on a literature review very few articles have been published on 2-{1-[(1-hydroxy-2-phenylethylidene)amino]-2-oxopropyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzylpenicilloyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzylpenicilloyl 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0256234
     RDKit          3D
Benzylpenicilloyl
 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.3728   -3.6702   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -2.9153    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -3.4652    1.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -1.4821   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.9758    0.8654 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -0.4255    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.3750   -0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.0752    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.6125    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    1.9418    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    2.4764   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    1.6559   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.3229   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -0.2101    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -0.7405    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -1.0757   -0.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -0.0819   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -0.5416    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949   -1.6989    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162    0.2427    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    1.2611   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640    2.3975   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.5195    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.0535   -0.0997 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -4.7728   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -3.5197   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -3.4720   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -1.3402   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -1.0176    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.7500    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    0.9198    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    2.5953    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    3.5195   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.0606   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575   -0.3468   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -1.2608    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -0.7992    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -1.3964   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    0.0721   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    0.6886    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    3.3463   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    2.2382   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    2.5224   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    1.9163    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    0.5833    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043    2.3122    1.5503 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
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 21 24  1  0
 14  9  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
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  4 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
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 17 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END


  Mrv1652309112118332D          

 24 25  0  0  0  0            999 V2000
    3.2704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -0.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -0.2924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    1.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0583    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    1.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4448   -0.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -3.9039    0.0000 C   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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256234

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C(NC(=O)CC1=CC=CC=C1)C1NC(C(O)=O)C(C)(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O4S/c1-10(20)13(15-19-14(16(22)23)17(2,3)24-15)18-12(21)9-11-7-5-4-6-8-11/h4-8,13-15,19H,9H2,1-3H3,(H,18,21)(H,22,23)

> <INCHI_KEY>
BABPKMOCIHJONA-UHFFFAOYSA-N

> <FORMULA>
C17H22N2O4S

> <MOLECULAR_WEIGHT>
350.43

> <EXACT_MASS>
350.13002837

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.00917087478738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5-dimethyl-2-[2-oxo-1-(2-phenylacetamido)propyl]-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-0.6176890225164782

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.49958502589601

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.931013782800919

> <JCHEM_PKA_STRONGEST_BASIC>
6.398895650972892

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
91.15670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5-dimethyl-2-[2-oxo-1-(2-phenylacetamido)propyl]-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256234
     RDKit          3D
Benzylpenicilloyl
 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.3728   -3.6702   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -2.9153    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -3.4652    1.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -1.4821   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.9758    0.8654 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -0.4255    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.3750   -0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.0752    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.6125    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    1.9418    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    2.4764   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    1.6559   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.3229   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -0.2101    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -0.7405    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -1.0757   -0.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -0.0819   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -0.5416    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949   -1.6989    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162    0.2427    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    1.2611   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640    2.3975   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.5195    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.0535   -0.0997 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -4.7728   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -3.5197   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -3.4720   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -1.3402   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -1.0176    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.7500    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    0.9198    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    2.5953    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    3.5195   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.0606   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575   -0.3468   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -1.2608    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -0.7992    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -1.3964   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    0.0721   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    0.6886    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    3.3463   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    2.2382   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    2.5224   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    1.9163    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    0.5833    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043    2.3122    1.5503 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 14  9  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END

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       6.105  -5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.795  -4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.105  -3.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -1.953   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.803  -1.792   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.483  -0.285   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.817   0.485   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       5.961  -0.546   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       4.205   1.898   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.709   1.740   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.076   0.341   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.915   1.873   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.830  -0.564   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       7.645  -3.286   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.415  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.645  -5.954   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.955  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.725  -5.954   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.265  -5.954   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.035  -7.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.265  -8.621   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.725  -8.621   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.955  -7.287   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   15                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8    5                                                       
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0256234
HETATM    1  C1  UNL     1      -1.373  -3.670  -0.569  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.384  -2.915   0.219  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.250  -3.465   1.082  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.166  -1.482  -0.048  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.872  -0.976   0.865  1.00  0.00           N  
HETATM    6  C4  UNL     1       2.075  -0.426   0.364  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.243  -0.375  -0.879  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.100   0.075   1.308  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.284   0.613   0.616  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.349   1.942   0.260  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.445   2.476  -0.391  1.00  0.00           C  
HETATM   12  C9  UNL     1       6.508   1.656  -0.694  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.448   0.323  -0.340  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.339  -0.210   0.316  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.405  -0.740   0.272  1.00  0.00           C  
HETATM   16  N2  UNL     1      -2.581  -1.076  -0.437  1.00  0.00           N  
HETATM   17  C13 UNL     1      -3.540  -0.082  -0.475  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.786  -0.542   0.200  1.00  0.00           C  
HETATM   19  O3  UNL     1      -4.795  -1.699   0.683  1.00  0.00           O  
HETATM   20  O4  UNL     1      -5.916   0.243   0.316  1.00  0.00           O  
HETATM   21  C15 UNL     1      -3.092   1.261  -0.021  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.564   2.397  -0.879  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.422   1.520   1.451  1.00  0.00           C  
HETATM   24  S1  UNL     1      -1.284   1.053  -0.100  1.00  0.00           S  
HETATM   25  H1  UNL     1      -1.231  -4.773  -0.365  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.252  -3.520  -1.661  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.433  -3.472  -0.232  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.187  -1.340  -1.097  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.733  -1.018   1.892  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.328  -0.750   2.008  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.662   0.920   1.914  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.510   2.595   0.497  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.457   3.520  -0.652  1.00  0.00           H  
HETATM   34  H10 UNL     1       7.378   2.061  -1.206  1.00  0.00           H  
HETATM   35  H11 UNL     1       7.258  -0.347  -0.560  1.00  0.00           H  
HETATM   36  H12 UNL     1       5.328  -1.261   0.579  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.602  -0.799   1.361  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.320  -1.396  -1.414  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.880   0.072  -1.550  1.00  0.00           H  
HETATM   40  H16 UNL     1      -6.220   0.689   1.176  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.491   3.346  -0.292  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.625   2.238  -1.145  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.957   2.522  -1.785  1.00  0.00           H  
HETATM   44  H20 UNL     1      -2.531   1.916   1.992  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.700   0.583   1.971  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.204   2.312   1.550  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5   15   28
CONECT    5    6   29
CONECT    6    7    7    8
CONECT    8    9   30   31
CONECT    9   10   10   14
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   36
CONECT   15   16   24   37
CONECT   16   17   38
CONECT   17   18   21   39
CONECT   18   19   19   20
CONECT   20   40
CONECT   21   22   23   24
CONECT   22   41   42   43
CONECT   23   44   45   46
END

HMDB0256234
     RDKit          3D
Benzylpenicilloyl
 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.3728   -3.6702   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3838   -2.9153    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -3.4652    1.0820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -1.4821   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.9758    0.8654 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -0.4255    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.3750   -0.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.0752    1.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.6125    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    1.9418    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    2.4764   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079    1.6559   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.3229   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393   -0.2101    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -0.7405    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808   -1.0757   -0.4374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397   -0.0819   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -0.5416    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949   -1.6989    0.6829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162    0.2427    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925    1.2611   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5640    2.3975   -0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.5195    1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    1.0535   -0.0997 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -4.7728   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2520   -3.5197   -1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -3.4720   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -1.3402   -1.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328   -1.0176    1.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278   -0.7500    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    0.9198    1.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5101    2.5953    0.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    3.5195   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778    2.0606   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575   -0.3468   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -1.2608    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018   -0.7992    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196   -1.3964   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    0.0721   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2205    0.6886    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    3.3463   -0.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247    2.2382   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    2.5224   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5306    1.9163    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002    0.5833    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043    2.3122    1.5503 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
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 14  9  1  0
 24 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 22 41  1  0
 22 42  1  0
 22 43  1  0
 23 44  1  0
 23 45  1  0
 23 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-{1-[(1-hydroxy-2-phenylethylidene)amino]-2-oxopropyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylate	Generator

Chemical Formula

C₁₇H₂₂N₂O₄S

Average Molecular Weight

350.43

Monoisotopic Molecular Weight

350.13002837

IUPAC Name

5,5-dimethyl-2-[2-oxo-1-(2-phenylacetamido)propyl]-1,3-thiazolidine-4-carboxylic acid

Traditional Name

5,5-dimethyl-2-[2-oxo-1-(2-phenylacetamido)propyl]-1,3-thiazolidine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(=O)C(NC(=O)CC1=CC=CC=C1)C1NC(C(O)=O)C(C)(C)S1

InChI Identifier

InChI=1S/C17H22N2O4S/c1-10(20)13(15-19-14(16(22)23)17(2,3)24-15)18-12(21)9-11-7-5-4-6-8-11/h4-8,13-15,19H,9H2,1-3H3,(H,18,21)(H,22,23)

InChI Key

BABPKMOCIHJONA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Thiazolidine
Ketone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Thioether
Hemithioaminal
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Dialkylthioether
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Amine
Organic oxide
Organic oxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.94	ALOGPS
logP	-0.62	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.93	ChemAxon
pKa (Strongest Basic)	6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	91.16 m³·mol⁻¹	ChemAxon
Polarizability	36.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	172.043	30932474
DeepCCS	[M-H]-	169.685	30932474
DeepCCS	[M-2H]-	204.001	30932474
DeepCCS	[M+Na]+	179.197	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzylpenicilloyl	CC(=O)C(NC(=O)CC1=CC=CC=C1)C1NC(C(O)=O)C(C)(C)S1	3977.0	Standard polar	33892256
Benzylpenicilloyl	CC(=O)C(NC(=O)CC1=CC=CC=C1)C1NC(C(O)=O)C(C)(C)S1	2340.5	Standard non polar	33892256
Benzylpenicilloyl	CC(=O)C(NC(=O)CC1=CC=CC=C1)C1NC(C(O)=O)C(C)(C)S1	2745.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzylpenicilloyl,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1	2880.2	Semi standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1	2636.8	Standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #1	CC(O[Si](C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1	3701.4	Standard polar	33892256
Benzylpenicilloyl,2TMS,isomer #2	C=C(O[Si](C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1	2776.8	Semi standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #2	C=C(O[Si](C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1	2615.6	Standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #2	C=C(O[Si](C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1	3609.4	Standard polar	33892256
Benzylpenicilloyl,2TMS,isomer #3	CC(=O)C(C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2699.2	Semi standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #3	CC(=O)C(C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2627.7	Standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #3	CC(=O)C(C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	3523.5	Standard polar	33892256
Benzylpenicilloyl,2TMS,isomer #4	CC(=O)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2714.4	Semi standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #4	CC(=O)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2594.1	Standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #4	CC(=O)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3268.7	Standard polar	33892256
Benzylpenicilloyl,2TMS,isomer #5	CC(O[Si](C)(C)C)=C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2903.6	Semi standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #5	CC(O[Si](C)(C)C)=C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2679.4	Standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #5	CC(O[Si](C)(C)C)=C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	3745.5	Standard polar	33892256
Benzylpenicilloyl,2TMS,isomer #6	CC(O[Si](C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C	2873.6	Semi standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #6	CC(O[Si](C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C	2616.8	Standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #6	CC(O[Si](C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C	3522.0	Standard polar	33892256
Benzylpenicilloyl,2TMS,isomer #7	C=C(O[Si](C)(C)C)C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2831.1	Semi standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #7	C=C(O[Si](C)(C)C)C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2654.3	Standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #7	C=C(O[Si](C)(C)C)C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	3741.5	Standard polar	33892256
Benzylpenicilloyl,2TMS,isomer #8	C=C(O[Si](C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C	2794.0	Semi standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #8	C=C(O[Si](C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C	2604.5	Standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #8	C=C(O[Si](C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C	3480.8	Standard polar	33892256
Benzylpenicilloyl,2TMS,isomer #9	CC(=O)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2752.8	Semi standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #9	CC(=O)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2607.3	Standard non polar	33892256
Benzylpenicilloyl,2TMS,isomer #9	CC(=O)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	3388.4	Standard polar	33892256
Benzylpenicilloyl,3TMS,isomer #1	CC(O[Si](C)(C)C)=C(C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2813.5	Semi standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #1	CC(O[Si](C)(C)C)=C(C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2674.1	Standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #1	CC(O[Si](C)(C)C)=C(C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	3522.9	Standard polar	33892256
Benzylpenicilloyl,3TMS,isomer #2	CC(O[Si](C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2824.1	Semi standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #2	CC(O[Si](C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2640.9	Standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #2	CC(O[Si](C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3301.9	Standard polar	33892256
Benzylpenicilloyl,3TMS,isomer #3	C=C(O[Si](C)(C)C)C(C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2732.0	Semi standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #3	C=C(O[Si](C)(C)C)C(C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2694.2	Standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #3	C=C(O[Si](C)(C)C)C(C1NC(C(=O)O[Si](C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	3498.6	Standard polar	33892256
Benzylpenicilloyl,3TMS,isomer #4	C=C(O[Si](C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2727.6	Semi standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #4	C=C(O[Si](C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2641.9	Standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #4	C=C(O[Si](C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3239.5	Standard polar	33892256
Benzylpenicilloyl,3TMS,isomer #5	CC(=O)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2724.2	Semi standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #5	CC(=O)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2664.5	Standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #5	CC(=O)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	3137.6	Standard polar	33892256
Benzylpenicilloyl,3TMS,isomer #6	CC(O[Si](C)(C)C)=C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2835.9	Semi standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #6	CC(O[Si](C)(C)C)=C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2633.7	Standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #6	CC(O[Si](C)(C)C)=C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	3346.0	Standard polar	33892256
Benzylpenicilloyl,3TMS,isomer #7	C=C(O[Si](C)(C)C)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2797.7	Semi standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #7	C=C(O[Si](C)(C)C)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2689.5	Standard non polar	33892256
Benzylpenicilloyl,3TMS,isomer #7	C=C(O[Si](C)(C)C)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	3369.6	Standard polar	33892256
Benzylpenicilloyl,4TMS,isomer #1	CC(O[Si](C)(C)C)=C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2819.7	Semi standard non polar	33892256
Benzylpenicilloyl,4TMS,isomer #1	CC(O[Si](C)(C)C)=C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2633.4	Standard non polar	33892256
Benzylpenicilloyl,4TMS,isomer #1	CC(O[Si](C)(C)C)=C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	3115.6	Standard polar	33892256
Benzylpenicilloyl,4TMS,isomer #2	C=C(O[Si](C)(C)C)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2770.3	Semi standard non polar	33892256
Benzylpenicilloyl,4TMS,isomer #2	C=C(O[Si](C)(C)C)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	2724.7	Standard non polar	33892256
Benzylpenicilloyl,4TMS,isomer #2	C=C(O[Si](C)(C)C)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C	3133.1	Standard polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1	3335.6	Semi standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1	3012.8	Standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1	3868.4	Standard polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1	3215.3	Semi standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1	2999.1	Standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1	3768.6	Standard polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #3	CC(=O)C(C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3143.1	Semi standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #3	CC(=O)C(C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3004.1	Standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #3	CC(=O)C(C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3676.4	Standard polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #4	CC(=O)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3147.6	Semi standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #4	CC(=O)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2995.4	Standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #4	CC(=O)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3455.5	Standard polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)=C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3327.6	Semi standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)=C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3035.1	Standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #5	CC(O[Si](C)(C)C(C)(C)C)=C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3876.9	Standard polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3344.3	Semi standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C	2992.5	Standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3701.3	Standard polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3274.7	Semi standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3028.3	Standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C(C1NC(C(=O)O)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3870.9	Standard polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3256.8	Semi standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C	2984.8	Standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #8	C=C(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3646.8	Standard polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #9	CC(=O)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3226.5	Semi standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #9	CC(=O)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2988.1	Standard non polar	33892256
Benzylpenicilloyl,2TBDMS,isomer #9	CC(=O)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3552.8	Standard polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3416.1	Semi standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3200.5	Standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3746.0	Standard polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3431.8	Semi standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3178.4	Standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)=C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3557.8	Standard polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3337.7	Semi standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3231.3	Standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #3	C=C(O[Si](C)(C)C(C)(C)C)C(C1NC(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)S1)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3711.3	Standard polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3323.8	Semi standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3189.2	Standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #4	C=C(O[Si](C)(C)C(C)(C)C)C(NC(=O)CC1=CC=CC=C1)C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3476.1	Standard polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #5	CC(=O)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3333.6	Semi standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #5	CC(=O)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3214.1	Standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #5	CC(=O)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3379.7	Standard polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)=C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3464.9	Semi standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)=C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3176.8	Standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #6	CC(O[Si](C)(C)C(C)(C)C)=C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3583.5	Standard polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3444.1	Semi standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3224.2	Standard non polar	33892256
Benzylpenicilloyl,3TBDMS,isomer #7	C=C(O[Si](C)(C)C(C)(C)C)C(C1SC(C)(C)C(C(=O)O)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3588.3	Standard polar	33892256
Benzylpenicilloyl,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3559.0	Semi standard non polar	33892256
Benzylpenicilloyl,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3348.0	Standard non polar	33892256
Benzylpenicilloyl,4TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)=C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3434.9	Standard polar	33892256
Benzylpenicilloyl,4TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3516.8	Semi standard non polar	33892256
Benzylpenicilloyl,4TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3406.6	Standard non polar	33892256
Benzylpenicilloyl,4TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C(C1SC(C)(C)C(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3437.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9311000000-0a4271dbe4ff384c1ba0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzylpenicilloyl GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Benzylpenicilloyl (HMDB0256234)

MOL for HMDB0256234 (Benzylpenicilloyl)

3D MOL for HMDB0256234 (Benzylpenicilloyl)

3D SDF for HMDB0256234 (Benzylpenicilloyl)

3D-SDF for HMDB0256234 (Benzylpenicilloyl)

PDB for HMDB0256234 (Benzylpenicilloyl)

3D PDB for HMDB0256234 (Benzylpenicilloyl)

SMILES for HMDB0256234 (Benzylpenicilloyl)

INCHI for HMDB0256234 (Benzylpenicilloyl)

Structure for HMDB0256234 (Benzylpenicilloyl)

3D Structure for HMDB0256234 (Benzylpenicilloyl)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra