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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:01 UTC

HMDB ID

HMDB0015545

Secondary Accession Numbers

HMDB15545

Metabolite Identification

Common Name

Ticarcillin

Description

Ticarcillin, also known as ticillin or ticarpen, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Ticarcillin is a drug which is used for the treatment of bacterial infections. Based on a literature review a small amount of articles have been published on Ticarcillin.

Structure

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

1607
  Mrv0541 02231215352D          

 26 28  0  0  1  0            999 V2000
    7.3584    0.3193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    0.0884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203   -1.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    2.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -0.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    0.0644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8433   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -1.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7419    0.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7419   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    1.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9829    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 14 10  1  1  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END

HMDB0015545
     RDKit          3D
Ticarcillin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.3332   -1.6963    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.5786   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.8337   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -0.4649   -1.0252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    1.2809   -0.6114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1277    1.5439    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7245    0.4114    0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    0.4301   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    1.4615   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.7243    0.0878 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1633   -0.9889    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -0.2882    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   -1.9815    2.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -0.3677   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -1.1163   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -0.6910   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853    0.7276   -0.8684 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.7570   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    1.9272    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    2.5573    2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.3306    0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    0.7790    0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4159    1.6615   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    1.2873   -0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    2.8936   -0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -1.6131    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -1.7761    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.6514    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795   -1.0826   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -0.0329   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.7622   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    2.0088   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    2.3997   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -0.4410    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -1.6398   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.8445    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -2.0516   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -1.1682   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.4807    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    0.5992    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    3.6941   -0.0268 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22  2  1  0
 21  5  1  0
 18 14  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  6
  6 33  1  6
  7 34  1  0
 10 35  1  6
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 22 40  1  1
 25 41  1  0
M  END

1607
  Mrv0541 02231215352D          

 26 28  0  0  1  0            999 V2000
    7.3584    0.3193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    0.0884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -1.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203   -1.9718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472   -0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    2.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    2.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -0.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597    0.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    0.0644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8433   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3584   -1.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7419    0.0677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7419   -0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107    0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6133   -1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    1.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9829    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    0.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 14 10  1  1  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015545

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1

> <INCHI_KEY>
OHKOGUYZJXTSFX-KZFFXBSXSA-N

> <FORMULA>
C15H16N2O6S2

> <MOLECULAR_WEIGHT>
384.427

> <EXACT_MASS>
384.044977634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.14269831493392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-carboxy-2-(thiophen-3-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.5957987833333339

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.122551213409252

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0920584971992358

> <JCHEM_PKA_STRONGEST_BASIC>
-6.31815645554628

> <JCHEM_POLAR_SURFACE_AREA>
124.01

> <JCHEM_REFRACTIVITY>
87.92530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ticarcillin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015545
     RDKit          3D
Ticarcillin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.3332   -1.6963    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.5786   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.8337   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -0.4649   -1.0252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    1.2809   -0.6114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1277    1.5439    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7245    0.4114    0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    0.4301   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    1.4615   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.7243    0.0878 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1633   -0.9889    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -0.2882    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   -1.9815    2.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -0.3677   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -1.1163   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -0.6910   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853    0.7276   -0.8684 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.7570   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    1.9272    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    2.5573    2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.3306    0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    0.7790    0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4159    1.6615   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    1.2873   -0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    2.8936   -0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -1.6131    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -1.7761    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.6514    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795   -1.0826   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -0.0329   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.7622   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    2.0088   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    2.3997   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -0.4410    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -1.6398   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.8445    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -2.0516   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -1.1682   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.4807    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    0.5992    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    3.6941   -0.0268 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22  2  1  0
 21  5  1  0
 18 14  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  6
  6 33  1  6
  7 34  1  0
 10 35  1  6
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 22 40  1  1
 25 41  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1607                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      13.736   0.596   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       3.476   0.165   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       9.631  -2.517   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.181  -4.505   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.718  -3.681   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.741  -0.665   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.371   4.491   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.947   3.795   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      12.271  -1.420   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       9.631   1.218   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.271   0.120   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.641  -0.650   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.736  -1.896   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.718   0.126   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.718  -1.426   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.887  -1.555   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.887   0.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.211  -3.360   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.143   0.822   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.057   1.913   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.568   1.518   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.458   3.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.373   2.489   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.013   0.081   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080   1.653   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      12.081   1.337   0.000  0.00  0.00           H+0
CONECT    1   11   12                                                       
CONECT    2   24   25                                                       
CONECT    3   15                                                            
CONECT    4   18                                                            
CONECT    5   18                                                            
CONECT    6   19                                                            
CONECT    7   22                                                            
CONECT    8   22                                                            
CONECT    9   11   13   15                                                  
CONECT   10   14   19                                                       
CONECT   11    1    9   14   26                                             
CONECT   12    1   13   16   17                                             
CONECT   13    9   12   18                                                  
CONECT   14   10   11   15                                                  
CONECT   15    3    9   14                                                  
CONECT   16   12                                                            
CONECT   17   12                                                            
CONECT   18    4    5   13                                                  
CONECT   19    6   10   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   23   24                                                  
CONECT   22    7    8   20                                                  
CONECT   23   21   25                                                       
CONECT   24    2   21                                                       
CONECT   25    2   23                                                       
CONECT   26   11                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0015545
HETATM    1  C1  UNL     1      -3.333  -1.696   0.861  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.345  -0.579  -0.130  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.395  -0.834  -1.187  1.00  0.00           C  
HETATM    4  S1  UNL     1      -1.744  -0.465  -1.025  1.00  0.00           S  
HETATM    5  C4  UNL     1      -1.433   1.281  -0.611  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.128   1.544   0.081  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.725   0.411   0.285  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.083   0.430  -0.111  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.537   1.462  -0.650  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.984  -0.724   0.088  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.163  -0.989   1.535  1.00  0.00           C  
HETATM   12  O2  UNL     1       2.539  -0.288   2.367  1.00  0.00           O  
HETATM   13  O3  UNL     1       3.994  -1.982   2.022  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.370  -0.368  -0.450  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.017  -1.116  -1.372  1.00  0.00           C  
HETATM   16  C11 UNL     1       6.253  -0.691  -1.773  1.00  0.00           C  
HETATM   17  S2  UNL     1       6.485   0.728  -0.868  1.00  0.00           S  
HETATM   18  C12 UNL     1       5.023   0.757  -0.004  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.991   1.927   1.203  1.00  0.00           C  
HETATM   20  O4  UNL     1      -0.792   2.557   2.272  1.00  0.00           O  
HETATM   21  N2  UNL     1      -2.164   1.331   0.665  1.00  0.00           N  
HETATM   22  C14 UNL     1      -3.477   0.779   0.508  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.416   1.662  -0.194  1.00  0.00           C  
HETATM   24  O5  UNL     1      -5.582   1.287  -0.388  1.00  0.00           O  
HETATM   25  O6  UNL     1      -4.011   2.894  -0.635  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.217  -1.613   1.496  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.376  -1.776   1.415  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.431  -2.651   0.285  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.379  -1.083  -0.755  1.00  0.00           H  
HETATM   30  H5  UNL     1      -4.409  -0.033  -1.932  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.059  -1.762  -1.735  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.770   2.009  -1.348  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.390   2.400  -0.406  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.306  -0.441   0.743  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.611  -1.640  -0.367  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.972  -1.844   2.184  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.575  -2.052  -1.802  1.00  0.00           H  
HETATM   38  H13 UNL     1       6.926  -1.168  -2.510  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.642   1.481   0.746  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.904   0.599   1.526  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.236   3.694  -0.027  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4   22
CONECT    3   29   30   31
CONECT    4    5
CONECT    5    6   21   32
CONECT    6    7   19   33
CONECT    7    8   34
CONECT    8    9    9   10
CONECT   10   11   14   35
CONECT   11   12   12   13
CONECT   13   36
CONECT   14   15   18   18
CONECT   15   16   16   37
CONECT   16   17   38
CONECT   17   18
CONECT   18   39
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   40
CONECT   23   24   24   25
CONECT   25   41
END

HMDB0015545
     RDKit          3D
Ticarcillin
 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.3332   -1.6963    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454   -0.5786   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950   -0.8337   -1.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7443   -0.4649   -1.0252 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    1.2809   -0.6114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1277    1.5439    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7245    0.4114    0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    0.4301   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    1.4615   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.7243    0.0878 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1633   -0.9889    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -0.2882    2.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942   -1.9815    2.0222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -0.3677   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -1.1163   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -0.6910   -1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853    0.7276   -0.8684 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    0.7570   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906    1.9272    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    2.5573    2.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    1.3306    0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772    0.7790    0.5075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4159    1.6615   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5816    1.2873   -0.3878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    2.8936   -0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -1.6131    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760   -1.7761    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.6514    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3795   -1.0826   -0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4087   -0.0329   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0587   -1.7622   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705    2.0088   -1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    2.3997   -0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -0.4410    0.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105   -1.6398   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717   -1.8445    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5748   -2.0516   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -1.1682   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423    1.4807    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036    0.5992    1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2359    3.6941   -0.0268 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  6 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22  2  1  0
 21  5  1  0
 18 14  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  6
  6 33  1  6
  7 34  1  0
 10 35  1  6
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 22 40  1  1
 25 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,5R,6R)-6-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	ChEBI
alpha-Carboxy-3-thienylmethylpenicillin	ChEBI
Ticarcilina	ChEBI
Ticarcilline	ChEBI
Ticarcillinum	ChEBI
Ticillin	Kegg
(2S,5R,6R)-6-{[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Generator
a-Carboxy-3-thienylmethylpenicillin	Generator
Α-carboxy-3-thienylmethylpenicillin	Generator
TIPC	HMDB
Ticarcillin supplement	HMDB
Ticar	HMDB
Ticarcillin disodium	HMDB
Ticarpen	HMDB
SmithKline beecham brand OF ticarcillin disodium salt	HMDB
Tarcil	HMDB
GlaxoSmithKline brand OF ticarcillin disodium	HMDB
CSL Brand OF ticarcillin disodium	HMDB
Disodium, ticarcillin	HMDB
GlaxoSmithKline brand OF ticarcillin disodium salt	HMDB
SmithKline beecham brand OF ticarcillin disodium	HMDB

Chemical Formula

C₁₅H₁₆N₂O₆S₂

Average Molecular Weight

384.427

Monoisotopic Molecular Weight

384.044977634

IUPAC Name

(2S,5R,6R)-6-[(2R)-2-carboxy-2-(thiophen-3-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Traditional Name

ticarcillin

CAS Registry Number

34787-01-4

SMILES

[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O

InChI Identifier

InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1

InChI Key

OHKOGUYZJXTSFX-KZFFXBSXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Penicillin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Penam
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Beta-lactam
Tertiary carboxylic acid amide
Thiazolidine
Thiophene
Heteroaromatic compound
Azetidine
Secondary carboxylic acid amide
Carboxamide group
Lactam
Hemithioaminal
Thioether
Azacycle
Organoheterocyclic compound
Dialkylthioether
Carboxylic acid
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

penicillin (CHEBI:9587 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.072 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.072 g/L	ALOGPS
logP	0.99	ALOGPS
logP	0.6	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	87.93 m³·mol⁻¹	ChemAxon
Polarizability	36.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	187.734	31661259
DarkChem	[M-H]-	178.781	31661259
DeepCCS	[M-2H]-	213.295	30932474
DeepCCS	[M+Na]+	188.644	30932474
AllCCS	[M+H]+	180.0	32859911
AllCCS	[M+H-H2O]+	177.5	32859911
AllCCS	[M+NH4]+	182.2	32859911
AllCCS	[M+Na]+	182.8	32859911
AllCCS	[M-H]-	179.9	32859911
AllCCS	[M+Na-2H]-	179.8	32859911
AllCCS	[M+HCOO]-	179.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ticarcillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O	4819.9	Standard polar	33892256
Ticarcillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O	2246.2	Standard non polar	33892256
Ticarcillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](C(O)=O)C1=CSC=C1)C(O)=O	3127.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ticarcillin,1TMS,isomer #1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O	2868.9	Semi standard non polar	33892256
Ticarcillin,1TMS,isomer #2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	2859.4	Semi standard non polar	33892256
Ticarcillin,1TMS,isomer #3	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O	2852.3	Semi standard non polar	33892256
Ticarcillin,2TMS,isomer #1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	2873.0	Semi standard non polar	33892256
Ticarcillin,2TMS,isomer #2	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O	2839.0	Semi standard non polar	33892256
Ticarcillin,2TMS,isomer #3	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	2825.0	Semi standard non polar	33892256
Ticarcillin,3TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	2850.4	Semi standard non polar	33892256
Ticarcillin,3TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	2906.6	Standard non polar	33892256
Ticarcillin,3TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C)C3=CSC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	3527.7	Standard polar	33892256
Ticarcillin,1TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O	3108.2	Semi standard non polar	33892256
Ticarcillin,1TBDMS,isomer #2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3107.8	Semi standard non polar	33892256
Ticarcillin,1TBDMS,isomer #3	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O	3077.7	Semi standard non polar	33892256
Ticarcillin,2TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3314.3	Semi standard non polar	33892256
Ticarcillin,2TBDMS,isomer #2	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O	3280.5	Semi standard non polar	33892256
Ticarcillin,2TBDMS,isomer #3	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3288.6	Semi standard non polar	33892256
Ticarcillin,3TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3456.2	Semi standard non polar	33892256
Ticarcillin,3TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3522.5	Standard non polar	33892256
Ticarcillin,3TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C3=CSC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3748.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ticarcillin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9546000000-6f3ebd66c2d3c7a7045c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ticarcillin GC-MS (2 TMS) - 70eV, Positive	splash10-022c-9122010000-a4161ee57059b48e816b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ticarcillin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 10V, Positive-QTOF	splash10-03fr-1977000000-70bc3924298ffb1f2db8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 20V, Positive-QTOF	splash10-0400-1931000000-8c1407e95f1db40189a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 40V, Positive-QTOF	splash10-0cfu-5910000000-19e60a838e854593fc5c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 10V, Negative-QTOF	splash10-0006-0191000000-4523daaf1e52e8059ce2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 20V, Negative-QTOF	splash10-0007-0392000000-6946a7c83efe338aae0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 40V, Negative-QTOF	splash10-00el-8961000000-fb2a198cbb7c67eecf26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 10V, Positive-QTOF	splash10-014i-0029000000-0985d9aea35e6323bc40	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 20V, Positive-QTOF	splash10-00ku-0935000000-0bd2fefb341089ef6fab	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 40V, Positive-QTOF	splash10-00di-1900000000-49f18e0899a4acafa1fc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 10V, Negative-QTOF	splash10-00m0-0809000000-7ddcf6f962ff0e233398	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 20V, Negative-QTOF	splash10-0006-4901000000-ae5815191ae219d3bea5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ticarcillin 40V, Negative-QTOF	splash10-0006-9300000000-acfad4e268b76916d13e	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01607	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01607	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01607

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

33876

KEGG Compound ID

C07139

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ticarcillin

METLIN ID

Not Available

PubChem Compound

36921

PDB ID

Not Available

ChEBI ID

9587

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

Not Available

Showing metabocard for Ticarcillin (HMDB0015545)

MOL for HMDB0015545 (Ticarcillin)

3D MOL for HMDB0015545 (Ticarcillin)

3D SDF for HMDB0015545 (Ticarcillin)

3D-SDF for HMDB0015545 (Ticarcillin)

PDB for HMDB0015545 (Ticarcillin)

3D PDB for HMDB0015545 (Ticarcillin)

SMILES for HMDB0015545 (Ticarcillin)

INCHI for HMDB0015545 (Ticarcillin)

Structure for HMDB0015545 (Ticarcillin)

3D Structure for HMDB0015545 (Ticarcillin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra