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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:33:07 UTC

Update Date

2021-09-26 23:15:57 UTC

HMDB ID

HMDB0258803

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Temocillin

Description

6-{[2-carboxy-1-hydroxy-2-(thiophen-3-yl)ethylidene]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1]. Based on a literature review very few articles have been published on 6-{[2-carboxy-1-hydroxy-2-(thiophen-3-yl)ethylidene]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Temocillin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Temocillin 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


  Mrv1652309112122332D          

 27 29  0  0  0  0            999 V2000
   -0.5189    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    3.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.7964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    3.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    2.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.6051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    2.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    4.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    2.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    3.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    1.8394    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END

HMDB0258803
     RDKit          3D
Temocillin
 45 47  0  0  0  0  0  0  0  0999 V2000
    0.0682   -2.8557   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.9450   -1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -0.6288   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -0.4675   -0.9016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    0.7908   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    1.8378   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    0.9240   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    2.3504   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    3.2459   -0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292    2.6492   -0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    0.1168    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.8772    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -1.5222    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -0.7143    2.4932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    0.4099    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    0.2092   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.5843   -3.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.2635   -0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.3389   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -0.6878   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -1.4699   -1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -0.8323   -0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    0.3827    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    1.7690    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -0.1745    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -0.6450    1.3577 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    0.1792    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -2.5918    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -2.9416   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -3.8423   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -1.2836   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.5897   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    2.8495    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -1.1924   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857   -2.3596    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.1895    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    1.3222   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -1.7319   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    2.3449    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.7510    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    2.3669    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -1.2720    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    0.3722    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    0.0808    2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    1.1171    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27  3  1  0
 15 11  2  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 19 37  1  0
 22 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 27 45  1  0
M  END


  Mrv1652309112122332D          

 27 29  0  0  0  0            999 V2000
   -0.5189    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    3.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.7964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    3.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    2.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.6051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    2.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    4.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    2.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    3.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    1.8394    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258803

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1(NC(=O)C(C(O)=O)C2=CSC=C2)C2SC(C)(C)C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)

> <INCHI_KEY>
BVCKFLJARNKCSS-UHFFFAOYSA-N

> <FORMULA>
C16H18N2O7S2

> <MOLECULAR_WEIGHT>
414.45

> <EXACT_MASS>
414.055543276

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.70247974869723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.2014304629999997

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.115695168574126

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1049442570630355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314537920367171

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
94.21889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258803
     RDKit          3D
Temocillin
 45 47  0  0  0  0  0  0  0  0999 V2000
    0.0682   -2.8557   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.9450   -1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -0.6288   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -0.4675   -0.9016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    0.7908   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    1.8378   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    0.9240   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    2.3504   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    3.2459   -0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292    2.6492   -0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    0.1168    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.8772    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -1.5222    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -0.7143    2.4932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    0.4099    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    0.2092   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.5843   -3.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.2635   -0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.3389   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -0.6878   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -1.4699   -1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -0.8323   -0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    0.3827    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    1.7690    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -0.1745    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -0.6450    1.3577 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    0.1792    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -2.5918    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -2.9416   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -3.8423   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -1.2836   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.5897   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    2.8495    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -1.1924   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857   -2.3596    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.1895    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    1.3222   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -1.7319   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    2.3449    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.7510    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    2.3669    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -1.2720    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    0.3722    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    0.0808    2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    1.1171    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27  3  1  0
 15 11  2  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 19 37  1  0
 22 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 27 45  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      -0.969   2.015   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.928   3.554   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.209   5.069   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.144   5.803   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.261   4.743   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       0.598   3.353   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       2.322   5.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.204   6.920   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.164   8.460   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.655   5.090   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.655   3.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.322   2.780   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.989   2.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.989   1.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.235   0.335   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       5.759  -1.129   0.000  0.00  0.00           S+0
HETATM   17  C   UNK     0       4.219  -1.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.743   0.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.323   3.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.323   5.090   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.656   2.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.613   6.699   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.532   8.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.599   5.731   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.868   4.859   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.720   7.267   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.464   3.433   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   27                                             
CONECT    3    2    4   24                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   10   22                                             
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    7   23                                                       
CONECT   23   22                                                            
CONECT   24    3   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    2                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0258803
HETATM    1  C1  UNL     1       0.068  -2.856  -0.159  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.558  -1.945  -1.052  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.118  -0.629  -0.848  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.292  -0.467  -0.902  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.916   0.791  -0.789  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.251   1.838  -0.642  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.404   0.924  -0.841  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.754   2.350  -0.666  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.889   3.246  -0.528  1.00  0.00           O  
HETATM   10  O4  UNL     1      -5.129   2.649  -0.664  1.00  0.00           O  
HETATM   11  C6  UNL     1      -4.016   0.117   0.294  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.889  -0.877   0.107  1.00  0.00           C  
HETATM   13  C8  UNL     1      -5.363  -1.522   1.223  1.00  0.00           C  
HETATM   14  S1  UNL     1      -4.568  -0.714   2.493  1.00  0.00           S  
HETATM   15  C9  UNL     1      -3.664   0.410   1.587  1.00  0.00           C  
HETATM   16  C10 UNL     1       0.833   0.209  -1.888  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.455   0.584  -3.017  1.00  0.00           O  
HETATM   18  N2  UNL     1       1.902   0.264  -0.982  1.00  0.00           N  
HETATM   19  C11 UNL     1       3.241   0.339  -0.550  1.00  0.00           C  
HETATM   20  C12 UNL     1       4.124  -0.688  -1.180  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.586  -1.470  -1.992  1.00  0.00           O  
HETATM   22  O7  UNL     1       5.469  -0.832  -0.934  1.00  0.00           O  
HETATM   23  C13 UNL     1       3.352   0.383   0.917  1.00  0.00           C  
HETATM   24  C14 UNL     1       3.099   1.769   1.424  1.00  0.00           C  
HETATM   25  C15 UNL     1       4.608  -0.174   1.495  1.00  0.00           C  
HETATM   26  S2  UNL     1       1.892  -0.645   1.358  1.00  0.00           S  
HETATM   27  C16 UNL     1       0.892   0.179   0.068  1.00  0.00           C  
HETATM   28  H1  UNL     1       0.362  -2.592   0.867  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.042  -2.942  -0.228  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.495  -3.842  -0.431  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.958  -1.284  -1.030  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.767   0.590  -1.813  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.613   2.849   0.197  1.00  0.00           H  
HETATM   34  H7  UNL     1      -5.239  -1.192  -0.908  1.00  0.00           H  
HETATM   35  H8  UNL     1      -6.086  -2.360   1.237  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.963   1.189   1.939  1.00  0.00           H  
HETATM   37  H10 UNL     1       3.669   1.322  -0.930  1.00  0.00           H  
HETATM   38  H11 UNL     1       5.844  -1.732  -0.607  1.00  0.00           H  
HETATM   39  H12 UNL     1       4.014   2.345   1.643  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.399   1.751   2.300  1.00  0.00           H  
HETATM   41  H14 UNL     1       2.544   2.367   0.643  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.693  -1.272   1.450  1.00  0.00           H  
HETATM   43  H16 UNL     1       5.455   0.372   1.069  1.00  0.00           H  
HETATM   44  H17 UNL     1       4.603   0.081   2.595  1.00  0.00           H  
HETATM   45  H18 UNL     1       0.526   1.117   0.447  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4   16   27
CONECT    4    5   31
CONECT    5    6    6    7
CONECT    7    8   11   32
CONECT    8    9    9   10
CONECT   10   33
CONECT   11   12   15   15
CONECT   12   13   13   34
CONECT   13   14   35
CONECT   14   15
CONECT   15   36
CONECT   16   17   17   18
CONECT   18   19   27
CONECT   19   20   23   37
CONECT   20   21   21   22
CONECT   22   38
CONECT   23   24   25   26
CONECT   24   39   40   41
CONECT   25   42   43   44
CONECT   26   27
CONECT   27   45
END

HMDB0258803
     RDKit          3D
Temocillin
 45 47  0  0  0  0  0  0  0  0999 V2000
    0.0682   -2.8557   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581   -1.9450   -1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176   -0.6288   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -0.4675   -0.9016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157    0.7908   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2507    1.8378   -0.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4035    0.9240   -0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    2.3504   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    3.2459   -0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292    2.6492   -0.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    0.1168    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.8772    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3626   -1.5222    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -0.7143    2.4932 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6640    0.4099    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    0.2092   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    0.5843   -3.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.2635   -0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.3389   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236   -0.6878   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -1.4699   -1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4692   -0.8323   -0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    0.3827    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990    1.7690    1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -0.1745    1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921   -0.6450    1.3577 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    0.1792    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -2.5918    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -2.9416   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951   -3.8423   -0.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -1.2836   -1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.5897   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    2.8495    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389   -1.1924   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857   -2.3596    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631    1.1895    1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    1.3222   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -1.7319   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0144    2.3449    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    1.7510    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    2.3669    0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -1.2720    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552    0.3722    1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    0.0808    2.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    1.1171    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27  3  1  0
 15 11  2  0
 27 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 10 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 19 37  1  0
 22 38  1  0
 24 39  1  0
 24 40  1  0
 24 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 27 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-{[2-carboxy-1-hydroxy-2-(thiophen-3-yl)ethylidene]amino}-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Generator

Chemical Formula

C₁₆H₁₈N₂O₇S₂

Average Molecular Weight

414.45

Monoisotopic Molecular Weight

414.055543276

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1(NC(=O)C(C(O)=O)C2=CSC=C2)C2SC(C)(C)C(N2C1=O)C(O)=O

InChI Identifier

InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)

InChI Key

BVCKFLJARNKCSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as penicillins. These are organic compounds containing the penicillin core structure, which is structurally characterized by a penam ring bearing two methyl groups at position 2, and an amide group at position 6 [starting from the sulfur atom at position 1].

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Penicillins

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic 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	1.13	ALOGPS
logP	1.2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.22 m³·mol⁻¹	ChemAxon
Polarizability	38.7 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.882	30932474
DeepCCS	[M-H]-	192.387	30932474
DeepCCS	[M-2H]-	226.816	30932474
DeepCCS	[M+Na]+	202.043	30932474
AllCCS	[M+H]+	185.9	32859911
AllCCS	[M+H-H2O]+	183.6	32859911
AllCCS	[M+NH4]+	187.9	32859911
AllCCS	[M+Na]+	188.5	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	186.5	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Temocillin	COC1(NC(=O)C(C(O)=O)C2=CSC=C2)C2SC(C)(C)C(N2C1=O)C(O)=O	4475.9	Standard polar	33892256
Temocillin	COC1(NC(=O)C(C(O)=O)C2=CSC=C2)C2SC(C)(C)C(N2C1=O)C(O)=O	2504.9	Standard non polar	33892256
Temocillin	COC1(NC(=O)C(C(O)=O)C2=CSC=C2)C2SC(C)(C)C(N2C1=O)C(O)=O	3093.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Temocillin,3TMS,isomer #1	COC1(N(C(=O)C(C(=O)O[Si](C)(C)C)C2=CSC=C2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)C(C)(C)SC21	2925.0	Semi standard non polar	33892256
Temocillin,3TMS,isomer #1	COC1(N(C(=O)C(C(=O)O[Si](C)(C)C)C2=CSC=C2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)C(C)(C)SC21	2908.0	Standard non polar	33892256
Temocillin,3TMS,isomer #1	COC1(N(C(=O)C(C(=O)O[Si](C)(C)C)C2=CSC=C2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)C(C)(C)SC21	3587.8	Standard polar	33892256
Temocillin,3TBDMS,isomer #1	COC1(N(C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC=C2)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC21	3506.4	Semi standard non polar	33892256
Temocillin,3TBDMS,isomer #1	COC1(N(C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC=C2)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC21	3461.3	Standard non polar	33892256
Temocillin,3TBDMS,isomer #1	COC1(N(C(=O)C(C(=O)O[Si](C)(C)C(C)(C)C)C2=CSC=C2)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)C(C)(C)SC21	3785.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9315000000-aa0fa94c19ad021db25b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Temocillin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	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

10608640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13712660

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 Temocillin (HMDB0258803)

MOL for HMDB0258803 (Temocillin)

3D MOL for HMDB0258803 (Temocillin)

3D SDF for HMDB0258803 (Temocillin)

3D-SDF for HMDB0258803 (Temocillin)

PDB for HMDB0258803 (Temocillin)

3D PDB for HMDB0258803 (Temocillin)

SMILES for HMDB0258803 (Temocillin)

INCHI for HMDB0258803 (Temocillin)

Structure for HMDB0258803 (Temocillin)

3D Structure for HMDB0258803 (Temocillin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra