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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:51 UTC

HMDB ID

HMDB0015083

Secondary Accession Numbers

HMDB15083

Metabolite Identification

Common Name

Mezlocillin

Description

Mezlocillin is only found in individuals that have used or taken this drug. It is a semisynthetic ampicillin-derived acylureido penicillin. It has been proposed for infections with certain anaerobes and may be useful in inner ear, bile, and CNS infections. [PubChem]By binding to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, mezlocillin inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that mezlocillin interferes with an autolysin inhibitor.

Structure

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

948
  Mrv0541 02231215072D          

 37 40  0  0  1  0            999 V2000
    7.6202   -0.9711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    3.5480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -2.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -3.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -1.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    2.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    4.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -2.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -0.6381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    0.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    3.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -1.2260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1050   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -2.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0037   -1.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0037   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -3.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.2654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2447   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336   -0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 20  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 27  2  0  0  0  0
  8 30  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 19 12  1  1  0  0  0
 12 24  1  0  0  0  0
 25 13  1  1  0  0  0
 13 27  1  0  0  0  0
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 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  6  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 36  2  0  0  0  0
 34 36  1  0  0  0  0
M  END

HMDB0015083
     RDKit          3D
Mezlocillin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -6.0553    0.7622   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883   -0.2674   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855   -1.5519   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    0.4578   -1.2745 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    1.5417    0.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2415    1.5127    1.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3909    0.3736    1.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    0.5513    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    1.6720    0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.6669    0.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1987   -0.2610    0.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -0.4557    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -1.0043    2.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -0.0654    1.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -0.2330    2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    0.7437    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    1.2463    0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    2.4627   -0.6768 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8320    3.5467   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511    1.8015   -1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067    3.2189    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    0.5324   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.4590   -1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.6480   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -2.7682    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -3.7147   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -3.5806   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.4486   -2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -1.4990   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.4751    2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    1.9465    3.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    0.6423    1.1587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -0.3874    0.6322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0894   -0.4584    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236   -1.3257    1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758    0.4118    2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9619    0.3252   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282    1.3665   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725    1.5180   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372   -2.0846   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -2.1272   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5417   -1.3076   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    2.5191    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    2.5049    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -0.5737    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -1.1817    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.1944   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    0.0758    3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -1.2771    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    1.5608    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    0.1904    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    3.5561   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    3.1782   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2176    4.5609   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -2.9180    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -4.5678   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -4.3027   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -2.3105   -3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -0.6385   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -1.4287    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011    0.1458    3.3776 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  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 17 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33  2  1  0
 32  5  1  0
 22 14  1  0
 29 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  6
  6 44  1  1
  7 45  1  0
 10 46  1  1
 11 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 33 60  1  6
 36 61  1  0
M  END

948
  Mrv0541 02231215072D          

 37 40  0  0  1  0            999 V2000
    7.6202   -0.9711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    3.5480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -2.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -3.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -1.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    2.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    4.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -2.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -0.6381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    0.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    3.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -1.2260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1050   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -2.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0037   -1.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0037   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -3.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.2654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2447   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336   -0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 20  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 27  2  0  0  0  0
  8 30  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 19 12  1  1  0  0  0
 12 24  1  0  0  0  0
 25 13  1  1  0  0  0
 13 27  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 30  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  6  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 28 29  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 36  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015083

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1

> <INCHI_KEY>
YPBATNHYBCGSSN-VWPFQQQWSA-N

> <FORMULA>
C21H25N5O8S2

> <MOLECULAR_WEIGHT>
539.582

> <EXACT_MASS>
539.114454181

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
51.49914225343978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-[(3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.8415241573333339

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.419862294284583

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4850654833781647

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9403001768537065

> <JCHEM_POLAR_SURFACE_AREA>
173.5

> <JCHEM_REFRACTIVITY>
124.87790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mezlocillin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015083
     RDKit          3D
Mezlocillin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -6.0553    0.7622   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883   -0.2674   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855   -1.5519   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    0.4578   -1.2745 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    1.5417    0.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2415    1.5127    1.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3909    0.3736    1.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    0.5513    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    1.6720    0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.6669    0.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1987   -0.2610    0.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -0.4557    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -1.0043    2.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -0.0654    1.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -0.2330    2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    0.7437    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    1.2463    0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    2.4627   -0.6768 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8320    3.5467   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511    1.8015   -1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067    3.2189    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    0.5324   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.4590   -1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.6480   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -2.7682    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -3.7147   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -3.5806   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.4486   -2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -1.4990   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.4751    2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    1.9465    3.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    0.6423    1.1587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -0.3874    0.6322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0894   -0.4584    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236   -1.3257    1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758    0.4118    2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9619    0.3252   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282    1.3665   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725    1.5180   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372   -2.0846   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -2.1272   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5417   -1.3076   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    2.5191    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    2.5049    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -0.5737    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -1.1817    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.1944   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    0.0758    3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -1.2771    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    1.5608    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    0.1904    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    3.5561   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    3.1782   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2176    4.5609   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -2.9180    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -4.5678   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -4.3027   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -2.3105   -3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -0.6385   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -1.4287    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011    0.1458    3.3776 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  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 17 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33  2  1  0
 32  5  1  0
 22 14  1  0
 29 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  6
  6 44  1  1
  7 45  1  0
 10 46  1  1
 11 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 33 60  1  6
 36 61  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 948                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      14.224  -1.813   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0       9.822   6.623   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      10.120  -4.926   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.670  -6.914   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      16.206  -6.089   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.230  -3.073   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.372   1.687   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.990   3.277   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.789   5.424   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       8.855   7.822   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      12.760  -3.829   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      10.120  -1.191   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       7.947   0.991   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       7.262   3.569   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       8.623   5.656   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.760  -2.289   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.129  -3.059   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.224  -4.305   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.207  -2.282   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.207  -3.835   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.375  -2.153   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.375  -3.964   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.700  -5.769   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.632  -1.587   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.545  -0.495   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.057  -0.891   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.860   2.083   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.295   4.768   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.136   6.058   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.701   4.118   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.655  -2.378   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.970   0.200   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.167  -2.773   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.482  -0.195   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.021   7.590   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080  -1.682   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      12.569  -1.071   0.000  0.00  0.00           H+0
CONECT    1   16   17                                                       
CONECT    2    9   10   15   35                                             
CONECT    3   20                                                            
CONECT    4   23                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   27                                                            
CONECT    8   30                                                            
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11   16   18   20                                                  
CONECT   12   19   24                                                       
CONECT   13   25   27                                                       
CONECT   14   27   28   30                                                  
CONECT   15    2   29   30                                                  
CONECT   16    1   11   19   37                                             
CONECT   17    1   18   21   22                                             
CONECT   18   11   17   23                                                  
CONECT   19   12   16   20                                                  
CONECT   20    3   11   19                                                  
CONECT   21   17                                                            
CONECT   22   17                                                            
CONECT   23    4    5   18                                                  
CONECT   24    6   12   25                                                  
CONECT   25   13   24   26                                                  
CONECT   26   25   31   32                                                  
CONECT   27    7   13   14                                                  
CONECT   28   14   29                                                       
CONECT   29   15   28                                                       
CONECT   30    8   14   15                                                  
CONECT   31   26   33                                                       
CONECT   32   26   34                                                       
CONECT   33   31   36                                                       
CONECT   34   32   36                                                       
CONECT   35    2                                                            
CONECT   36   33   34                                                       
CONECT   37   16                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0015083
HETATM    1  C1  UNL     1      -6.055   0.762  -1.142  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.988  -0.267  -0.835  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.185  -1.552  -1.563  1.00  0.00           C  
HETATM    4  S1  UNL     1      -3.346   0.458  -1.275  1.00  0.00           S  
HETATM    5  C4  UNL     1      -3.397   1.542   0.167  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.242   1.513   1.120  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.391   0.374   1.060  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.012   0.551   0.816  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.520   1.672   0.642  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.853  -0.667   0.763  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.199  -0.261   0.452  1.00  0.00           N  
HETATM   12  C8  UNL     1       3.251  -0.456   1.375  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.959  -1.004   2.493  1.00  0.00           O  
HETATM   14  N3  UNL     1       4.573  -0.065   1.089  1.00  0.00           N  
HETATM   15  C9  UNL     1       5.696  -0.233   2.013  1.00  0.00           C  
HETATM   16  C10 UNL     1       6.741   0.744   1.565  1.00  0.00           C  
HETATM   17  N4  UNL     1       6.315   1.246   0.275  1.00  0.00           N  
HETATM   18  S2  UNL     1       7.098   2.463  -0.677  1.00  0.00           S  
HETATM   19  C11 UNL     1       5.832   3.547  -1.318  1.00  0.00           C  
HETATM   20  O3  UNL     1       7.851   1.801  -1.798  1.00  0.00           O  
HETATM   21  O4  UNL     1       8.007   3.219   0.218  1.00  0.00           O  
HETATM   22  C12 UNL     1       5.111   0.532  -0.059  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.618   0.459  -1.213  1.00  0.00           O  
HETATM   24  C13 UNL     1       0.339  -1.648  -0.217  1.00  0.00           C  
HETATM   25  C14 UNL     1      -0.337  -2.768   0.213  1.00  0.00           C  
HETATM   26  C15 UNL     1      -0.839  -3.715  -0.647  1.00  0.00           C  
HETATM   27  C16 UNL     1      -0.684  -3.581  -1.999  1.00  0.00           C  
HETATM   28  C17 UNL     1       0.000  -2.449  -2.448  1.00  0.00           C  
HETATM   29  C18 UNL     1       0.504  -1.499  -1.589  1.00  0.00           C  
HETATM   30  C19 UNL     1      -3.369   1.475   2.093  1.00  0.00           C  
HETATM   31  O6  UNL     1      -3.647   1.947   3.223  1.00  0.00           O  
HETATM   32  N5  UNL     1      -4.025   0.642   1.159  1.00  0.00           N  
HETATM   33  C20 UNL     1      -4.803  -0.387   0.632  1.00  0.00           C  
HETATM   34  C21 UNL     1      -6.089  -0.458   1.374  1.00  0.00           C  
HETATM   35  O7  UNL     1      -6.924  -1.326   1.056  1.00  0.00           O  
HETATM   36  O8  UNL     1      -6.376   0.412   2.400  1.00  0.00           O  
HETATM   37  H1  UNL     1      -6.962   0.325  -1.614  1.00  0.00           H  
HETATM   38  H2  UNL     1      -6.328   1.366  -0.252  1.00  0.00           H  
HETATM   39  H3  UNL     1      -5.673   1.518  -1.890  1.00  0.00           H  
HETATM   40  H4  UNL     1      -6.037  -2.085  -1.090  1.00  0.00           H  
HETATM   41  H5  UNL     1      -4.249  -2.127  -1.580  1.00  0.00           H  
HETATM   42  H6  UNL     1      -5.542  -1.308  -2.607  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.845   2.519   0.064  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.746   2.505   1.104  1.00  0.00           H  
HETATM   45  H9  UNL     1      -1.762  -0.574   1.191  1.00  0.00           H  
HETATM   46  H10 UNL     1       0.850  -1.182   1.770  1.00  0.00           H  
HETATM   47  H11 UNL     1       2.435   0.194  -0.477  1.00  0.00           H  
HETATM   48  H12 UNL     1       5.315   0.076   3.012  1.00  0.00           H  
HETATM   49  H13 UNL     1       6.071  -1.277   2.021  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.852   1.561   2.312  1.00  0.00           H  
HETATM   51  H15 UNL     1       7.700   0.190   1.439  1.00  0.00           H  
HETATM   52  H16 UNL     1       5.006   3.556  -0.589  1.00  0.00           H  
HETATM   53  H17 UNL     1       5.438   3.178  -2.288  1.00  0.00           H  
HETATM   54  H18 UNL     1       6.218   4.561  -1.429  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.485  -2.918   1.276  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.360  -4.568  -0.225  1.00  0.00           H  
HETATM   57  H21 UNL     1      -1.065  -4.303  -2.710  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.141  -2.311  -3.500  1.00  0.00           H  
HETATM   59  H23 UNL     1       1.027  -0.638  -1.987  1.00  0.00           H  
HETATM   60  H24 UNL     1      -4.356  -1.429   0.780  1.00  0.00           H  
HETATM   61  H25 UNL     1      -6.401   0.146   3.378  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4   33
CONECT    3   40   41   42
CONECT    4    5
CONECT    5    6   32   43
CONECT    6    7   30   44
CONECT    7    8   45
CONECT    8    9    9   10
CONECT   10   11   24   46
CONECT   11   12   47
CONECT   12   13   13   14
CONECT   14   15   22
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   22
CONECT   18   19   20   20   21
CONECT   18   21
CONECT   19   52   53   54
CONECT   22   23   23
CONECT   24   25   25   29
CONECT   25   26   55
CONECT   26   27   27   56
CONECT   27   28   57
CONECT   28   29   29   58
CONECT   29   59
CONECT   30   31   31   32
CONECT   32   33
CONECT   33   34   60
CONECT   34   35   35   36
CONECT   36   61
END

HMDB0015083
     RDKit          3D
Mezlocillin
 61 64  0  0  0  0  0  0  0  0999 V2000
   -6.0553    0.7622   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9883   -0.2674   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855   -1.5519   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    0.4578   -1.2745 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3974    1.5417    0.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2415    1.5127    1.1197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3909    0.3736    1.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0121    0.5513    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205    1.6720    0.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8533   -0.6669    0.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1987   -0.2610    0.4522 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -0.4557    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -1.0043    2.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5733   -0.0654    1.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962   -0.2330    2.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    0.7437    1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3154    1.2463    0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    2.4627   -0.6768 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8320    3.5467   -1.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8511    1.8015   -1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0067    3.2189    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    0.5324   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    0.4590   -1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394   -1.6480   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -2.7682    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -3.7147   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6844   -3.5806   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -2.4486   -2.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -1.4990   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.4751    2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6473    1.9465    3.2227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    0.6423    1.1587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -0.3874    0.6322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0894   -0.4584    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236   -1.3257    1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758    0.4118    2.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9619    0.3252   -1.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3282    1.3665   -0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725    1.5180   -1.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0372   -2.0846   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -2.1272   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5417   -1.3076   -2.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8449    2.5191    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    2.5049    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -0.5737    1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -1.1817    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    0.1944   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    0.0758    3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708   -1.2771    2.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523    1.5608    2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6996    0.1904    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063    3.5561   -0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383    3.1782   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2176    4.5609   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853   -2.9180    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -4.5678   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -4.3027   -2.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -2.3105   -3.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -0.6385   -1.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -1.4287    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011    0.1458    3.3776 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  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 17 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  6 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33  2  1  0
 32  5  1  0
 22 14  1  0
 29 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  5 43  1  6
  6 44  1  1
  7 45  1  0
 10 46  1  1
 11 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 33 60  1  6
 36 61  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,5R,6R)-3,3-Dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	ChEBI
6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid	ChEBI
Mezlin	ChEBI
Mezlocilina	ChEBI
Mezlocilline	ChEBI
Mezlocillinum	ChEBI
(2S,5R,6R)-3,3-Dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Generator
(2S,5R,6R)-3,3-Dimethyl-6-{[(2R)-2-({[3-(methylsulphonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Generator
(2S,5R,6R)-3,3-Dimethyl-6-{[(2R)-2-({[3-(methylsulphonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	Generator
6b-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate	Generator
6b-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid	Generator
6b-{(2R)-2-[3-(methanesulphonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate	Generator
6b-{(2R)-2-[3-(methanesulphonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid	Generator
6beta-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate	Generator
6beta-{(2R)-2-[3-(methanesulphonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate	Generator
6beta-{(2R)-2-[3-(methanesulphonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid	Generator
6Β-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate	Generator
6Β-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid	Generator
6Β-{(2R)-2-[3-(methanesulphonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanate	Generator
6Β-{(2R)-2-[3-(methanesulphonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid	Generator
Bayf 1353	HMDB
Curasan brand OF mezlocillin sodium (sterile)	HMDB
Baypen	HMDB
Melocin	HMDB
Sodium, mezlocillin	HMDB
Mezlocillin sodium	HMDB
Bay F 1353	HMDB
Bay-F 1353	HMDB
Bayer brand OF mezlocillin sodium (sterile)	HMDB
Meslocillin	HMDB

Chemical Formula

C₂₁H₂₅N₅O₈S₂

Average Molecular Weight

539.582

Monoisotopic Molecular Weight

539.114454181

IUPAC Name

(2S,5R,6R)-6-[(2R)-2-[(3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Traditional Name

mezlocillin

CAS Registry Number

51481-65-3

SMILES

[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1

InChI Key

YPBATNHYBCGSSN-VWPFQQQWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Penicillin
N-acyl-alpha amino acid or derivatives
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Phenylacetamide
Penam
Sulfonylurea
Monocyclic benzene moiety
Imidazolidinone
Benzenoid
Beta-lactam
Imidazolidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary carboxylic acid amide
Thiazolidine
Urea
Azetidine
Secondary carboxylic acid amide
Carbonic acid derivative
Lactam
Carboxamide group
Hemithioaminal
Dialkylthioether
Thioether
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

penicillin (CHEBI:6919 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015083)
Membrane (HMDB: HMDB0015083)

Source

Exogenous

Exogenous (HMDB: HMDB0015083)

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	0.47 g/L	Not Available
LogP	0	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.47 g/L	ALOGPS
logP	0.21	ALOGPS
logP	-0.84	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.5 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.88 m³·mol⁻¹	ChemAxon
Polarizability	51.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.932	31661259
DarkChem	[M-H]-	204.175	31661259
DeepCCS	[M-2H]-	241.157	30932474
DeepCCS	[M+Na]+	215.346	30932474
AllCCS	[M+H]+	213.4	32859911
AllCCS	[M+H-H2O]+	212.0	32859911
AllCCS	[M+NH4]+	214.7	32859911
AllCCS	[M+Na]+	215.0	32859911
AllCCS	[M-H]-	207.2	32859911
AllCCS	[M+Na-2H]-	208.4	32859911
AllCCS	[M+HCOO]-	209.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mezlocillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O	6263.3	Standard polar	33892256
Mezlocillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O	3445.8	Standard non polar	33892256
Mezlocillin	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O	4679.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mezlocillin,1TMS,isomer #1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	3815.8	Semi standard non polar	33892256
Mezlocillin,1TMS,isomer #2	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O	3867.0	Semi standard non polar	33892256
Mezlocillin,1TMS,isomer #3	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O	3787.5	Semi standard non polar	33892256
Mezlocillin,2TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	3798.6	Semi standard non polar	33892256
Mezlocillin,2TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	4368.1	Standard non polar	33892256
Mezlocillin,2TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	5758.1	Standard polar	33892256
Mezlocillin,2TMS,isomer #2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	3727.1	Semi standard non polar	33892256
Mezlocillin,2TMS,isomer #2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	4323.5	Standard non polar	33892256
Mezlocillin,2TMS,isomer #2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	5877.2	Standard polar	33892256
Mezlocillin,2TMS,isomer #3	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O	3759.2	Semi standard non polar	33892256
Mezlocillin,2TMS,isomer #3	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O	4371.5	Standard non polar	33892256
Mezlocillin,2TMS,isomer #3	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O	5844.4	Standard polar	33892256
Mezlocillin,3TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	3727.9	Semi standard non polar	33892256
Mezlocillin,3TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	4491.7	Standard non polar	33892256
Mezlocillin,3TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	5364.6	Standard polar	33892256
Mezlocillin,1TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)C3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4052.0	Semi standard non polar	33892256
Mezlocillin,1TBDMS,isomer #2	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O	4073.2	Semi standard non polar	33892256
Mezlocillin,1TBDMS,isomer #3	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O	4003.3	Semi standard non polar	33892256
Mezlocillin,2TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4195.8	Semi standard non polar	33892256
Mezlocillin,2TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4964.7	Standard non polar	33892256
Mezlocillin,2TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	5732.9	Standard polar	33892256
Mezlocillin,2TBDMS,isomer #2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4119.5	Semi standard non polar	33892256
Mezlocillin,2TBDMS,isomer #2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4911.4	Standard non polar	33892256
Mezlocillin,2TBDMS,isomer #2	CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	5827.1	Standard polar	33892256
Mezlocillin,2TBDMS,isomer #3	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O	4146.8	Semi standard non polar	33892256
Mezlocillin,2TBDMS,isomer #3	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O	4952.8	Standard non polar	33892256
Mezlocillin,2TBDMS,isomer #3	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O	5797.9	Standard polar	33892256
Mezlocillin,3TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	4262.1	Semi standard non polar	33892256
Mezlocillin,3TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	5323.2	Standard non polar	33892256
Mezlocillin,3TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)[C@@H](C3=CC=CC=C3)N(C(=O)N3CCN(S(C)(=O)=O)C3=O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	5403.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mezlocillin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1090000000-30ba63db4797e4d4836d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mezlocillin GC-MS (1 TMS) - 70eV, Positive	splash10-0002-1090000000-8356c0b1a87fcce856cf	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mezlocillin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mezlocillin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mezlocillin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mezlocillin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mezlocillin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mezlocillin GC-MS ("Mezlocillin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Mezlocillin 10V, Positive-QTOF	splash10-014i-0910010000-9de4bf02d7dd1cc9d377	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mezlocillin 20V, Positive-QTOF	splash10-00kr-7910000000-e06a9bd362ce4723bce2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mezlocillin 40V, Positive-QTOF	splash10-014r-6900000000-f20f6eeb80ce786a597d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mezlocillin 10V, Negative-QTOF	splash10-0002-0109200000-4b61d69c53d74fe2e0a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mezlocillin 20V, Negative-QTOF	splash10-00kb-3908300000-41e54898cd272dbc82ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mezlocillin 40V, Negative-QTOF	splash10-004i-9311000000-fd81fa067ad63b9dc4d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mezlocillin 10V, Positive-QTOF	splash10-0006-0432090000-edbf59d4f68de248dc62	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mezlocillin 20V, Positive-QTOF	splash10-00lr-3925010000-5a77477e443c073ce3f2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mezlocillin 40V, Positive-QTOF	splash10-01q9-0913100000-38849f0b13c1ff924b58	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mezlocillin 10V, Negative-QTOF	splash10-03di-1902030000-431dbf04e41622d870c4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mezlocillin 20V, Negative-QTOF	splash10-001i-9500000000-6bd2926f658df74e070e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mezlocillin 40V, Negative-QTOF	splash10-00fu-7910000000-2183d83c42f1b7c12ac4	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

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 DB00948	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00948	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00948

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

570894

KEGG Compound ID

C07221

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mezlocillin

METLIN ID

Not Available

PubChem Compound

656511

PDB ID

Not Available

ChEBI ID

6919

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

McCormick PA, Greenslade L, Kibbler CC, Chin JK, Burroughs AK, McIntyre N: A prospective randomized trial of ceftazidime versus netilmicin plus mezlocillin in the empirical therapy of presumed sepsis in cirrhotic patients. Hepatology. 1997 Apr;25(4):833-6. [PubMed:9096584 ]
Rohde B, Werner U, Hickstein H, Ehmcke H, Drewelow B: Pharmacokinetics of mezlocillin and sulbactam under continuous veno-venous hemodialysis (CVVHD) in intensive care patients with acute renal failure. Eur J Clin Pharmacol. 1997;53(2):111-5. [PubMed:9403281 ]
Kristof RA, Clusmann H, Koehler W, Fink KB, Schramm J: Treatment of accidental high dose intraventricular mezlocillin application by cerebrospinal fluid exchange. J Neurol Neurosurg Psychiatry. 1998 Mar;64(3):379-81. [PubMed:9527154 ]

Showing metabocard for Mezlocillin (HMDB0015083)

MOL for HMDB0015083 (Mezlocillin)

3D MOL for HMDB0015083 (Mezlocillin)

3D SDF for HMDB0015083 (Mezlocillin)

3D-SDF for HMDB0015083 (Mezlocillin)

PDB for HMDB0015083 (Mezlocillin)

3D PDB for HMDB0015083 (Mezlocillin)

SMILES for HMDB0015083 (Mezlocillin)

INCHI for HMDB0015083 (Mezlocillin)

Structure for HMDB0015083 (Mezlocillin)

3D Structure for HMDB0015083 (Mezlocillin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra