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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:22:46 UTC

Update Date

2021-09-26 23:15:48 UTC

HMDB ID

HMDB0258686

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Talampicillin

Description

Talampicillin 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 Talampicillin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Talampicillin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Talampicillin 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

  Mrv1652309112122232D          

 34 38  0  0  0  0            999 V2000
    0.9199    2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    1.9652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.0451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    1.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    3.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    2.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420    3.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316    4.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    4.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    1.8257    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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
  2 34  1  0  0  0  0
M  END

HMDB0258686
     RDKit          3D
Talampicillin
 57 61  0  0  0  0  0  0  0  0999 V2000
    0.7463    1.2228   -3.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.0184   -2.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -1.0663   -3.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    0.4690   -1.5187 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.0292   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -1.0062    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -1.4040    0.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -1.4691    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.1644    2.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832   -1.8818    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -1.8532    2.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   -0.8877    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -1.2000   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -0.2895   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959    0.9686   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806    1.3049   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310    0.3818    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.9080    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -3.0241    0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -1.0605   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.5478   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.4524   -1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.0550   -2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.7938   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    1.7484    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    2.7683    0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    2.8776    2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    3.7244    2.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    1.8959    2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    1.6130    3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    0.6021    3.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -0.0910    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.2026    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.2016    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    1.6338   -3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    1.9865   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.0904   -4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.4768   -4.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.5952   -4.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.9032   -3.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.7765    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -0.7588    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.6603   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -2.8777    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -1.9919    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213   -2.5506    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245   -2.2039   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119   -0.5902   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296    1.6718   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    2.3038    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664    0.6561    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -1.3642   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    2.1238   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.1822    4.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    0.4065    3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698   -0.8675    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.3721   -0.1227 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
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 21  2  1  0
 34 25  1  0
 20  5  1  0
 34 29  1  0
 17 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 21 52  1  0
 25 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
M  END

  Mrv1652309112122232D          

 34 38  0  0  0  0            999 V2000
    0.9199    2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    1.9652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    3.0451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    1.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711    3.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    2.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514    3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    3.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420    3.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9285    3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316    4.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    4.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199    1.8257    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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258686

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)SC2C(NC(=O)C(N)C3=CC=CC=C3)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)

> <INCHI_KEY>
SOROUYSPFADXSN-UHFFFAOYSA-N

> <FORMULA>
C24H23N3O6S

> <MOLECULAR_WEIGHT>
481.52

> <EXACT_MASS>
481.130756647

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.63410807081539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-1,3-dihydro-2-benzofuran-1-yl 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.08683496

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.361375172541358

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.516757831057502

> <JCHEM_PKA_STRONGEST_BASIC>
7.228455215074809

> <JCHEM_POLAR_SURFACE_AREA>
128.03

> <JCHEM_REFRACTIVITY>
121.69909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talampicillin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258686
     RDKit          3D
Talampicillin
 57 61  0  0  0  0  0  0  0  0999 V2000
    0.7463    1.2228   -3.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.0184   -2.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -1.0663   -3.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    0.4690   -1.5187 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.0292   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -1.0062    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -1.4040    0.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -1.4691    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.1644    2.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832   -1.8818    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -1.8532    2.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   -0.8877    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -1.2000   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -0.2895   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959    0.9686   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806    1.3049   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310    0.3818    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.9080    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -3.0241    0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -1.0605   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.5478   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.4524   -1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.0550   -2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.7938   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    1.7484    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    2.7683    0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    2.8776    2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    3.7244    2.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    1.8959    2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    1.6130    3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    0.6021    3.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -0.0910    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.2026    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.2016    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    1.6338   -3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    1.9865   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.0904   -4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.4768   -4.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.5952   -4.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.9032   -3.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.7765    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -0.7588    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.6603   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -2.8777    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -1.9919    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213   -2.5506    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245   -2.2039   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119   -0.5902   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296    1.6718   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    2.3038    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664    0.6561    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -1.3642   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    2.1238   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.1822    4.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    0.4065    3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698   -0.8675    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.3721   -0.1227 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
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 21  2  1  0
 34 25  1  0
 20  5  1  0
 34 29  1  0
 17 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 21 52  1  0
 25 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  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       1.717   5.469   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.573   4.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.797   3.668   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.797   5.208   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.333   5.684   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -3.337   5.208   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.337   3.668   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.426   2.579   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -4.426   6.297   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.914   5.899   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.312   4.411   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.003   6.988   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.490   6.589   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.889   5.102   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.376   4.703   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.465   5.792   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.067   7.279   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.579   7.678   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -6.604   8.475   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.887   0.583   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.650   1.408   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.650  -4.013   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.220  -1.303   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.717   3.408   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   34                                             
CONECT    3    2    4   21                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   13                                                            
CONECT   21    3   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24                                                       
CONECT   34    2                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0258686
HETATM    1  C1  UNL     1       0.746   1.223  -3.505  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.363  -0.018  -2.763  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.180  -1.066  -3.693  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.901   0.469  -1.519  1.00  0.00           S  
HETATM    5  C4  UNL     1       0.073  -0.029  -0.043  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.570  -1.006   0.864  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.911  -1.404   0.604  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.894  -1.469   1.629  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.561  -1.164   2.801  1.00  0.00           O  
HETATM   10  C7  UNL     1      -4.283  -1.882   1.354  1.00  0.00           C  
HETATM   11  N2  UNL     1      -5.034  -1.853   2.577  1.00  0.00           N  
HETATM   12  C8  UNL     1      -4.882  -0.888   0.399  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.103  -1.200  -0.916  1.00  0.00           C  
HETATM   14  C10 UNL     1      -5.656  -0.289  -1.809  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.996   0.969  -1.370  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.781   1.305  -0.044  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.231   0.382   0.819  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.510  -1.908   0.395  1.00  0.00           C  
HETATM   19  O2  UNL     1       0.900  -3.024   0.849  1.00  0.00           O  
HETATM   20  N3  UNL     1       0.888  -1.060  -0.684  1.00  0.00           N  
HETATM   21  C15 UNL     1       1.467  -0.548  -1.876  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.507   0.452  -1.574  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.168   1.055  -2.469  1.00  0.00           O  
HETATM   24  O4  UNL     1       2.822   0.794  -0.262  1.00  0.00           O  
HETATM   25  C17 UNL     1       3.812   1.748   0.072  1.00  0.00           C  
HETATM   26  O5  UNL     1       3.181   2.768   0.800  1.00  0.00           O  
HETATM   27  C18 UNL     1       3.752   2.878   2.042  1.00  0.00           C  
HETATM   28  O6  UNL     1       3.366   3.724   2.902  1.00  0.00           O  
HETATM   29  C19 UNL     1       4.798   1.896   2.140  1.00  0.00           C  
HETATM   30  C20 UNL     1       5.660   1.613   3.190  1.00  0.00           C  
HETATM   31  C21 UNL     1       6.579   0.602   3.001  1.00  0.00           C  
HETATM   32  C22 UNL     1       6.640  -0.091   1.833  1.00  0.00           C  
HETATM   33  C23 UNL     1       5.772   0.203   0.792  1.00  0.00           C  
HETATM   34  C24 UNL     1       4.848   1.202   0.951  1.00  0.00           C  
HETATM   35  H1  UNL     1      -0.154   1.634  -3.990  1.00  0.00           H  
HETATM   36  H2  UNL     1       1.039   1.987  -2.729  1.00  0.00           H  
HETATM   37  H3  UNL     1       1.595   1.090  -4.195  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.682  -1.477  -4.259  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.855  -0.595  -4.408  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.637  -1.903  -3.129  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.601   0.777   0.453  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.392  -0.759   1.931  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.203  -1.660  -0.363  1.00  0.00           H  
HETATM   44  H10 UNL     1      -4.332  -2.878   0.846  1.00  0.00           H  
HETATM   45  H11 UNL     1      -4.446  -1.992   3.433  1.00  0.00           H  
HETATM   46  H12 UNL     1      -5.821  -2.551   2.558  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.825  -2.204  -1.237  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.812  -0.590  -2.849  1.00  0.00           H  
HETATM   49  H15 UNL     1      -6.430   1.672  -2.086  1.00  0.00           H  
HETATM   50  H16 UNL     1      -6.059   2.304   0.270  1.00  0.00           H  
HETATM   51  H17 UNL     1      -5.066   0.656   1.856  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.960  -1.364  -2.447  1.00  0.00           H  
HETATM   53  H19 UNL     1       4.237   2.124  -0.884  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.582   2.182   4.098  1.00  0.00           H  
HETATM   55  H21 UNL     1       7.243   0.407   3.850  1.00  0.00           H  
HETATM   56  H22 UNL     1       7.370  -0.867   1.731  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.852  -0.372  -0.123  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   21
CONECT    3   38   39   40
CONECT    4    5
CONECT    5    6   20   41
CONECT    6    7   18   42
CONECT    7    8   43
CONECT    8    9    9   10
CONECT   10   11   12   44
CONECT   11   45   46
CONECT   12   13   13   17
CONECT   13   14   47
CONECT   14   15   15   48
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   51
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   52
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   34   53
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30   30   34
CONECT   30   31   54
CONECT   31   32   32   55
CONECT   32   33   56
CONECT   33   34   34   57
END

HMDB0258686
     RDKit          3D
Talampicillin
 57 61  0  0  0  0  0  0  0  0999 V2000
    0.7463    1.2228   -3.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.0184   -2.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796   -1.0663   -3.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    0.4690   -1.5187 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -0.0292   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701   -1.0062    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106   -1.4040    0.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -1.4691    1.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.1644    2.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832   -1.8818    1.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0339   -1.8532    2.5769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820   -0.8877    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -1.2000   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6560   -0.2895   -1.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9959    0.9686   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7806    1.3049   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2310    0.3818    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5103   -1.9080    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -3.0241    0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876   -1.0605   -0.6836 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.5478   -1.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    0.4524   -1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.0550   -2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.7938   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    1.7484    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    2.7683    0.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    2.8776    2.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662    3.7244    2.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7982    1.8959    2.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604    1.6130    3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    0.6021    3.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399   -0.0910    1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.2026    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.2016    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1537    1.6338   -3.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    1.9865   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.0904   -4.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.4768   -4.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.5952   -4.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.9032   -3.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.7765    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -0.7588    1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026   -1.6603   -0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -2.8777    0.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4456   -1.9919    3.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8213   -2.5506    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245   -2.2039   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8119   -0.5902   -2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4296    1.6718   -2.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    2.3038    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0664    0.6561    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -1.3642   -2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    2.1238   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.1822    4.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2430    0.4065    3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698   -0.8675    1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.3721   -0.1227 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
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 21  2  1  0
 34 25  1  0
 20  5  1  0
 34 29  1  0
 17 12  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  5 41  1  0
  6 42  1  0
  7 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 17 51  1  0
 21 52  1  0
 25 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-N-(3,3-dimethyl-7-oxo-2-{[(3-oxo-1,3-dihydro-2-benzofuran-1-yl)oxy]carbonyl}-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)-2-phenylethanimidate	HMDB

Chemical Formula

C₂₄H₂₃N₃O₆S

Average Molecular Weight

481.52

Monoisotopic Molecular Weight

481.130756647

IUPAC Name

3-oxo-1,3-dihydro-2-benzofuran-1-yl 6-(2-amino-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Traditional Name

talampicillin

CAS Registry Number

Not Available

SMILES

CC1(C)SC2C(NC(=O)C(N)C3=CC=CC=C3)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C24H23N3O6S/c1-24(2)17(22(31)33-23-14-11-7-6-10-13(14)21(30)32-23)27-19(29)16(20(27)34-24)26-18(28)15(25)12-8-4-3-5-9-12/h3-11,15-17,20,23H,25H2,1-2H3,(H,26,28)

InChI Key

SOROUYSPFADXSN-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
Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Isobenzofuranone
Benzofuranone
Phthalide
Phenylacetamide
Isocoumaran
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Thiazolidine
Amino acid or derivatives
Secondary carboxylic acid amide
Lactone
Carboxamide group
Azetidine
Carboxylic acid ester
Acetal
Oxacycle
Azacycle
Dialkylthioether
Carboxylic acid derivative
Hemithioaminal
Thioether
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Primary amine
Primary aliphatic amine
Organooxygen compound
Organonitrogen 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)

Source

Exogenous

Exogenous (HMDB: HMDB0258686)

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	1.53	ALOGPS
logP	2.09	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.52	ChemAxon
pKa (Strongest Basic)	7.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.03 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.7 m³·mol⁻¹	ChemAxon
Polarizability	47.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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-2H]-	240.025	30932474
DeepCCS	[M+Na]+	215.45	30932474
AllCCS	[M+H]+	209.4	32859911
AllCCS	[M+H-H2O]+	207.8	32859911
AllCCS	[M+NH4]+	210.9	32859911
AllCCS	[M+Na]+	211.4	32859911
AllCCS	[M-H]-	198.6	32859911
AllCCS	[M+Na-2H]-	199.1	32859911
AllCCS	[M+HCOO]-	199.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Talampicillin	CC1(C)SC2C(NC(=O)C(N)C3=CC=CC=C3)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C12	4767.1	Standard polar	33892256
Talampicillin	CC1(C)SC2C(NC(=O)C(N)C3=CC=CC=C3)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C12	3495.4	Standard non polar	33892256
Talampicillin	CC1(C)SC2C(NC(=O)C(N)C3=CC=CC=C3)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C12	3986.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Talampicillin,1TMS,isomer #1	CC1(C)SC2C(NC(=O)C(N[Si](C)(C)C)C3=CC=CC=C3)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3754.8	Semi standard non polar	33892256
Talampicillin,1TMS,isomer #1	CC1(C)SC2C(NC(=O)C(N[Si](C)(C)C)C3=CC=CC=C3)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3624.6	Standard non polar	33892256
Talampicillin,1TMS,isomer #1	CC1(C)SC2C(NC(=O)C(N[Si](C)(C)C)C3=CC=CC=C3)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	5145.9	Standard polar	33892256
Talampicillin,1TMS,isomer #2	CC1(C)SC2C(N(C(=O)C(N)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3617.7	Semi standard non polar	33892256
Talampicillin,1TMS,isomer #2	CC1(C)SC2C(N(C(=O)C(N)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3614.2	Standard non polar	33892256
Talampicillin,1TMS,isomer #2	CC1(C)SC2C(N(C(=O)C(N)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	5259.7	Standard polar	33892256
Talampicillin,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(N[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3680.9	Semi standard non polar	33892256
Talampicillin,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(N[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3698.0	Standard non polar	33892256
Talampicillin,2TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(N[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4818.6	Standard polar	33892256
Talampicillin,2TMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3750.4	Semi standard non polar	33892256
Talampicillin,2TMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3740.3	Standard non polar	33892256
Talampicillin,2TMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4953.8	Standard polar	33892256
Talampicillin,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3746.8	Semi standard non polar	33892256
Talampicillin,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3813.3	Standard non polar	33892256
Talampicillin,3TMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4630.7	Standard polar	33892256
Talampicillin,1TBDMS,isomer #1	CC1(C)SC2C(NC(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3932.9	Semi standard non polar	33892256
Talampicillin,1TBDMS,isomer #1	CC1(C)SC2C(NC(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3825.8	Standard non polar	33892256
Talampicillin,1TBDMS,isomer #1	CC1(C)SC2C(NC(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	5181.0	Standard polar	33892256
Talampicillin,1TBDMS,isomer #2	CC1(C)SC2C(N(C(=O)C(N)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3838.6	Semi standard non polar	33892256
Talampicillin,1TBDMS,isomer #2	CC1(C)SC2C(N(C(=O)C(N)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	3810.1	Standard non polar	33892256
Talampicillin,1TBDMS,isomer #2	CC1(C)SC2C(N(C(=O)C(N)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	5268.0	Standard polar	33892256
Talampicillin,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4011.3	Semi standard non polar	33892256
Talampicillin,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4081.4	Standard non polar	33892256
Talampicillin,2TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(N[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4902.3	Standard polar	33892256
Talampicillin,2TBDMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4113.2	Semi standard non polar	33892256
Talampicillin,2TBDMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4084.2	Standard non polar	33892256
Talampicillin,2TBDMS,isomer #2	CC1(C)SC2C(NC(=O)C(C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4977.7	Standard polar	33892256
Talampicillin,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4272.3	Semi standard non polar	33892256
Talampicillin,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4339.4	Standard non polar	33892256
Talampicillin,3TBDMS,isomer #1	CC1(C)SC2C(N(C(=O)C(C3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2C1C(=O)OC1OC(=O)C2=CC=CC=C21	4719.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Talampicillin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0900000000-df3ff88a010a734cbf11	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Talampicillin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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

5180

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Talampicillin

METLIN ID

Not Available

PubChem Compound

5373

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 Talampicillin (HMDB0258686)

MOL for HMDB0258686 (Talampicillin)

3D MOL for HMDB0258686 (Talampicillin)

3D SDF for HMDB0258686 (Talampicillin)

3D-SDF for HMDB0258686 (Talampicillin)

PDB for HMDB0258686 (Talampicillin)

3D PDB for HMDB0258686 (Talampicillin)

SMILES for HMDB0258686 (Talampicillin)

INCHI for HMDB0258686 (Talampicillin)

Structure for HMDB0258686 (Talampicillin)

3D Structure for HMDB0258686 (Talampicillin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra