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Showing metabocard for Sulbactam (HMDB0258566)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:12:09 UTC
Update Date2021-09-26 23:15:33 UTC
HMDB IDHMDB0258566
Secondary Accession NumbersNone
Metabolite Identification
Common NameSulbactam
Description3,3-dimethyl-4,4,7-trioxo-4λ⁶-thia-1-azabicyclo[3.2.0]heptane-2-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 3,3-dimethyl-4,4,7-trioxo-4λ⁶-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sulbactam is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sulbactam 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 HMDB0258566 (Sulbactam)


  Mrv1652309112122122D          

 15 16  0  0  0  0            999 V2000
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    2.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    2.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.7927    0.0000 C   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
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258566 (Sulbactam)

HMDB0258566
     RDKit          3D
Sulbactam
 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.3663   -1.9112   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.5104    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    0.2436    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.2025   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    1.6223   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    1.9003   -1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    2.6785   -1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.1014   -0.7751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -0.1135   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -0.2040   -2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.2184    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    0.4297    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -0.5624    1.4678 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1667    0.0925    2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.9217    1.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.2236    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -1.9759   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -2.6495    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.2785    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    1.2642    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    0.1815   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.2967   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    3.3945   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -1.2319    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.5080    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    1.4784    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13  2  1  0
 12  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
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3D SDF for HMDB0258566 (Sulbactam)


  Mrv1652309112122122D          

 15 16  0  0  0  0            999 V2000
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    2.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0692    2.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.7927    0.0000 C   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
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258566

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C(N2C(CC2=O)S1(=O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)

> <INCHI_KEY>
FKENQMMABCRJMK-UHFFFAOYSA-N

> <FORMULA>
C8H11NO5S

> <MOLECULAR_WEIGHT>
233.24

> <EXACT_MASS>
233.035793632

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.651871057302593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.8914055830000002

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.707687773619536

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0900244946220456

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8440072803582734

> <JCHEM_POLAR_SURFACE_AREA>
91.75000000000001

> <JCHEM_REFRACTIVITY>
48.214500000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258566 (Sulbactam)

HMDB0258566
     RDKit          3D
Sulbactam
 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.3663   -1.9112   -0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.5104    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    0.2436    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.2025   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    1.6223   -1.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    1.9003   -1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    2.6785   -1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.1014   -0.7751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -0.1135   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -0.2040   -2.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184   -0.2184    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    0.4297    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -0.5624    1.4678 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1667    0.0925    2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8237   -1.9217    1.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -2.2236    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -1.9759   -1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6236   -2.6495    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032   -0.2785    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    1.2642    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    0.1815   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -0.2967   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547    3.3945   -1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -1.2319    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.5080    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    1.4784    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13  2  1  0
 12  8  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
M  END
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PDB for HMDB0258566 (Sulbactam)

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       4.779   3.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.634   2.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.729   1.264   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.264   1.740   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.264   3.280   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.729   3.756   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       2.425   5.266   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.863   4.799   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.276   3.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.276   1.740   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.365   0.651   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.205  -0.200   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.174  -1.345   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.711  -0.520   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.779   1.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   15                                             
CONECT    3    2    4   12                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    2    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0258566 (Sulbactam)

COMPND    HMDB0258566
HETATM    1  C1  UNL     1      -1.366  -1.911  -0.149  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.012  -0.510   0.207  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.198   0.244   0.759  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.340   0.202  -0.922  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.726   1.622  -1.045  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.946   1.900  -1.185  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.162   2.678  -1.018  1.00  0.00           O  
HETATM    8  N1  UNL     1       1.068   0.101  -0.775  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.439  -0.113  -1.056  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.183  -0.204  -2.077  1.00  0.00           O  
HETATM   11  C7  UNL     1       2.818  -0.218   0.388  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.476   0.430   0.578  1.00  0.00           C  
HETATM   13  S1  UNL     1       0.272  -0.562   1.468  1.00  0.00           S  
HETATM   14  O4  UNL     1      -0.167   0.093   2.717  1.00  0.00           O  
HETATM   15  O5  UNL     1       0.824  -1.922   1.637  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.371  -2.224   0.223  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.442  -1.976  -1.274  1.00  0.00           H  
HETATM   18  H3  UNL     1      -0.624  -2.650   0.186  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.603  -0.279   1.650  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.964   1.264   1.063  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.011   0.182  -0.013  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.683  -0.297  -1.865  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.155   3.395  -1.730  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.936  -1.232   0.768  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.622   0.508   0.619  1.00  0.00           H  
HETATM   26  H11 UNL     1       1.499   1.478   0.845  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   13
CONECT    3   19   20   21
CONECT    4    5    8   22
CONECT    5    6    6    7
CONECT    7   23
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   11   12   24   25
CONECT   12   13   26
CONECT   13   14   14   15   15
END
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SMILES for HMDB0258566 (Sulbactam)

CC1(C)C(N2C(CC2=O)S1(=O)=O)C(O)=O
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INCHI for HMDB0258566 (Sulbactam)

InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)
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Synonyms
ValueSource
3,3-Dimethyl-4,4,7-trioxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylateGenerator
Penicillanic acid sulfoneMeSH
Sodium, sulbactamMeSH
CombactamMeSH
Sulbactam sodiumMeSH
Sulfone, penicillanic acidMeSH
BétamazeMeSH
Chemical FormulaC8H11NO5S
Average Molecular Weight233.24
Monoisotopic Molecular Weight233.035793632
IUPAC Name3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Traditional Name3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(C)C(N2C(CC2=O)S1(=O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)
InChI KeyFKENQMMABCRJMK-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Penam
  • Beta-lactam
  • Sulfone
  • Tertiary carboxylic acid amide
  • Thiazolidine
  • Azetidine
  • Carboxamide group
  • Lactam
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
logP-0.92ALOGPS
logP-0.89ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)3.09ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area91.75 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.21 m³·mol⁻¹ChemAxon
Polarizability20.65 ųChemAxon
Number of Rings2ChemAxon
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]+142.84530932474
DeepCCS[M-H]-140.48730932474
DeepCCS[M-2H]-174.15730932474
DeepCCS[M+Na]+149.28730932474
AllCCS[M+H]+148.032859911
AllCCS[M+H-H2O]+144.332859911
AllCCS[M+NH4]+151.432859911
AllCCS[M+Na]+152.432859911
AllCCS[M-H]-144.332859911
AllCCS[M+Na-2H]-144.632859911
AllCCS[M+HCOO]-145.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SulbactamCC1(C)C(N2C(CC2=O)S1(=O)=O)C(O)=O3171.7Standard polar33892256
SulbactamCC1(C)C(N2C(CC2=O)S1(=O)=O)C(O)=O1853.0Standard non polar33892256
SulbactamCC1(C)C(N2C(CC2=O)S1(=O)=O)C(O)=O1808.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sulbactam GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-cbe610df581b49bfc3b12021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulbactam GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulbactam GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sulbactam GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID5125
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5316
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 ]