MiMeDB: Showing metabocard for azlocillin (MMDBc0032893)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 22:56:41 UTC

Update Date

2024-04-30 19:54:46 UTC

Metabolite ID

MMDBc0032893

Metabolite Identification

Common Name

azlocillin

Description

A semisynthetic penicillin antibiotic used in treating infections caused by Pseudomonas aeruginosa, Escherichia coli, and Haemophilus influenzae.

Structure

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


  Mrv0541 04191212162D          

 34 37  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7530   -3.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2380   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.8076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -4.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -4.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -1.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 22  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  3  2  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10  7  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 31  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
  8 26  2  0  0  0  0
 10 27  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END

HMDB0015194
     RDKit          3D
Azlocillin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.5856   -1.4488   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -0.1356   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    0.7659   -1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    0.7531   -0.4535 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    0.8202    1.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3329    0.1103    2.1274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3744   -0.6067    1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -0.4267    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.3431    2.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -1.1503    0.8553 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1434   -0.2399    0.5828 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    1.1555    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    1.7248    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.9994    0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    1.5804    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405    2.8054    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742    3.8867   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    3.4047    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    4.1725    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.9187   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -1.3082   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -1.9993   -2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -3.3599   -2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -3.9986   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -3.2685   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -0.7124    2.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -1.4626    3.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.2999    1.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -0.2631    0.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2746    0.8871    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0240    1.6174    1.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860    1.2161    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -2.1535   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.3103   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -1.8774   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092    0.8195   -2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293    0.3289   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.8133   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    1.7907    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    0.7549    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.2698    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -1.8954    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.6394    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    1.3216   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    0.7362    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831    2.8465   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    2.8067    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    4.8439   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.2389   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.4819   -3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -3.9158   -3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -5.0554   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -3.8191    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943   -1.2084    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763    2.1596   -0.0594 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  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29  2  1  0
 28  5  1  0
 18 14  1  0
 25 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  1
  6 40  1  1
  7 41  1  0
 10 42  1  1
 11 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 29 54  1  6
 32 55  1  0
M  END


  Mrv0541 04191212162D          

 34 37  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7530   -3.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2380   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.8076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -4.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -4.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -1.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 22  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  3  2  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10  7  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 31  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
  8 26  2  0  0  0  0
 10 27  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0032893

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1

> <INCHI_KEY>
JTWOMNBEOCYFNV-NFFDBFGFSA-N

> <FORMULA>
C20H23N5O6S

> <MOLECULAR_WEIGHT>
461.492

> <EXACT_MASS>
461.136904183

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.021513352290285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.3251712750000002

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.901647305261674

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4850654855904257

> <JCHEM_PKA_STRONGEST_BASIC>
-5.940777343638934

> <JCHEM_POLAR_SURFACE_AREA>
148.15

> <JCHEM_REFRACTIVITY>
111.71099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azlocillin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015194
     RDKit          3D
Azlocillin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.5856   -1.4488   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -0.1356   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    0.7659   -1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    0.7531   -0.4535 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    0.8202    1.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3329    0.1103    2.1274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3744   -0.6067    1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -0.4267    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.3431    2.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -1.1503    0.8553 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1434   -0.2399    0.5828 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    1.1555    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    1.7248    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.9994    0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    1.5804    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405    2.8054    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742    3.8867   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    3.4047    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    4.1725    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.9187   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -1.3082   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -1.9993   -2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -3.3599   -2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -3.9986   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -3.2685   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -0.7124    2.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -1.4626    3.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.2999    1.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -0.2631    0.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2746    0.8871    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0240    1.6174    1.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860    1.2161    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -2.1535   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.3103   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -1.8774   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092    0.8195   -2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293    0.3289   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.8133   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    1.7907    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    0.7549    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.2698    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -1.8954    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.6394    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    1.3216   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    0.7362    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831    2.8465   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    2.8067    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    4.8439   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.2389   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.4819   -3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -3.9158   -3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -5.0554   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -3.8191    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943   -1.2084    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763    2.1596   -0.0594 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  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29  2  1  0
 28  5  1  0
 18 14  1  0
 25 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  1
  6 40  1  1
  7 41  1  0
 10 42  1  1
 11 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 29 54  1  6
 32 55  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.541  -5.390   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.541  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.006  -5.866   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.911  -4.620   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       7.006  -3.374   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0       9.253  -5.376   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.253  -3.864   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.482  -7.331   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.988  -7.651   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.451  -8.475   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.912  -6.479   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0       5.541  -2.310   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.334  -2.310   0.000  0.00  0.00           H+0
HETATM   29  N   UNK     0      -6.371  -4.620   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -5.466  -3.374   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.466  -5.866   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.941  -1.909   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    4    2                                                       
CONECT    4   22    5    3                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5                                                       
CONECT    7    8   10   19                                                  
CONECT    8    7    9   26                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    7   13   27                                             
CONECT   11    9   12   16                                                  
CONECT   12   11   13   14   15                                             
CONECT   13   12   10                                                       
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    7   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22    4   20   23   28                                             
CONECT   23   24   22                                                       
CONECT   24   23   31   25                                                  
CONECT   25   24                                                            
CONECT   26    8                                                            
CONECT   27   10                                                            
CONECT   28   22                                                            
CONECT   29   30   33                                                       
CONECT   30   29   31   34                                                  
CONECT   31   24   30   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   29                                                       
CONECT   34   30                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0015194
HETATM    1  C1  UNL     1      -3.586  -1.449  -1.467  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.801  -0.136  -0.799  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.638   0.766  -1.684  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.254   0.753  -0.453  1.00  0.00           S  
HETATM    5  C4  UNL     1      -2.427   0.820   1.371  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.333   0.110   2.127  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.374  -0.607   1.351  1.00  0.00           N  
HETATM    8  C6  UNL     1       1.010  -0.427   1.633  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.403   0.343   2.542  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.068  -1.150   0.855  1.00  0.00           C  
HETATM   11  N2  UNL     1       3.143  -0.240   0.583  1.00  0.00           N  
HETATM   12  C8  UNL     1       2.916   1.155   0.478  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.816   1.725   0.587  1.00  0.00           O  
HETATM   14  N3  UNL     1       4.059   1.999   0.220  1.00  0.00           N  
HETATM   15  C9  UNL     1       5.430   1.580   0.054  1.00  0.00           C  
HETATM   16  C10 UNL     1       6.240   2.805   0.351  1.00  0.00           C  
HETATM   17  N4  UNL     1       5.374   3.887  -0.025  1.00  0.00           N  
HETATM   18  C11 UNL     1       4.019   3.405   0.085  1.00  0.00           C  
HETATM   19  O3  UNL     1       3.021   4.172   0.058  1.00  0.00           O  
HETATM   20  C12 UNL     1       1.575  -1.919  -0.265  1.00  0.00           C  
HETATM   21  C13 UNL     1       1.347  -1.308  -1.479  1.00  0.00           C  
HETATM   22  C14 UNL     1       0.877  -1.999  -2.577  1.00  0.00           C  
HETATM   23  C15 UNL     1       0.632  -3.360  -2.431  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.850  -3.999  -1.232  1.00  0.00           C  
HETATM   25  C17 UNL     1       1.320  -3.269  -0.161  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.489  -0.712   2.616  1.00  0.00           C  
HETATM   27  O4  UNL     1      -2.547  -1.463   3.640  1.00  0.00           O  
HETATM   28  N5  UNL     1      -3.325  -0.300   1.549  1.00  0.00           N  
HETATM   29  C19 UNL     1      -4.393  -0.263   0.598  1.00  0.00           C  
HETATM   30  C20 UNL     1      -5.275   0.887   0.894  1.00  0.00           C  
HETATM   31  O5  UNL     1      -5.024   1.617   1.879  1.00  0.00           O  
HETATM   32  O6  UNL     1      -6.386   1.216   0.135  1.00  0.00           O  
HETATM   33  H1  UNL     1      -4.406  -2.154  -1.146  1.00  0.00           H  
HETATM   34  H2  UNL     1      -3.775  -1.310  -2.571  1.00  0.00           H  
HETATM   35  H3  UNL     1      -2.590  -1.877  -1.367  1.00  0.00           H  
HETATM   36  H4  UNL     1      -4.109   0.819  -2.674  1.00  0.00           H  
HETATM   37  H5  UNL     1      -5.629   0.329  -1.886  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.666   1.813  -1.323  1.00  0.00           H  
HETATM   39  H7  UNL     1      -2.728   1.791   1.753  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.901   0.755   2.894  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.621  -1.270   0.573  1.00  0.00           H  
HETATM   42  H10 UNL     1       2.487  -1.895   1.635  1.00  0.00           H  
HETATM   43  H11 UNL     1       4.119  -0.639   0.461  1.00  0.00           H  
HETATM   44  H12 UNL     1       5.602   1.322  -1.013  1.00  0.00           H  
HETATM   45  H13 UNL     1       5.705   0.736   0.702  1.00  0.00           H  
HETATM   46  H14 UNL     1       7.183   2.846  -0.227  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.486   2.807   1.437  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.633   4.844  -0.325  1.00  0.00           H  
HETATM   49  H17 UNL     1       1.531  -0.239  -1.623  1.00  0.00           H  
HETATM   50  H18 UNL     1       0.714  -1.482  -3.501  1.00  0.00           H  
HETATM   51  H19 UNL     1       0.267  -3.916  -3.269  1.00  0.00           H  
HETATM   52  H20 UNL     1       0.643  -5.055  -1.177  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.479  -3.819   0.773  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.994  -1.208   0.673  1.00  0.00           H  
HETATM   55  H23 UNL     1      -6.676   2.160  -0.059  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   29
CONECT    3   36   37   38
CONECT    4    5
CONECT    5    6   28   39
CONECT    6    7   26   40
CONECT    7    8   41
CONECT    8    9    9   10
CONECT   10   11   20   42
CONECT   11   12   43
CONECT   12   13   13   14
CONECT   14   15   18
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   48
CONECT   18   19   19
CONECT   20   21   21   25
CONECT   21   22   49
CONECT   22   23   23   50
CONECT   23   24   51
CONECT   24   25   25   52
CONECT   25   53
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   54
CONECT   30   31   31   32
CONECT   32   55
END

HMDB0015194
     RDKit          3D
Azlocillin
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.5856   -1.4488   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -0.1356   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    0.7659   -1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    0.7531   -0.4535 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4267    0.8202    1.3707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3329    0.1103    2.1274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3744   -0.6067    1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -0.4267    1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    0.3431    2.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -1.1503    0.8553 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1434   -0.2399    0.5828 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    1.1555    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162    1.7248    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.9994    0.2198 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    1.5804    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2405    2.8054    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742    3.8867   -0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0190    3.4047    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    4.1725    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.9187   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466   -1.3082   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8765   -1.9993   -2.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318   -3.3599   -2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -3.9986   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204   -3.2685   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -0.7124    2.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5470   -1.4626    3.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.2999    1.5487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -0.2631    0.5976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2746    0.8871    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0240    1.6174    1.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3860    1.2161    0.1348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4060   -2.1535   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7746   -1.3103   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5903   -1.8774   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092    0.8195   -2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293    0.3289   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660    1.8133   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    1.7907    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    0.7549    2.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -1.2698    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866   -1.8954    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -0.6394    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021    1.3216   -1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7050    0.7362    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831    2.8465   -0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    2.8067    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    4.8439   -0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306   -0.2389   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.4819   -3.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -3.9158   -3.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -5.0554   -1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -3.8191    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9943   -1.2084    0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763    2.1596   -0.0594 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  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  6 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29  2  1  0
 28  5  1  0
 18 14  1  0
 25 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  1
  6 40  1  1
  7 41  1  0
 10 42  1  1
 11 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 29 54  1  6
 32 55  1  0
M  END

Synonyms

Value	Source
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	ChEBI
Azlocilina	ChEBI
Azlocilline	ChEBI
Azlocillinum	ChEBI
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Generator
Azlocillin sodium salt	HMDB
Azlocillin, sodium	HMDB
Baye 6905	HMDB
Bayer brand OF azlocillin	HMDB
Securopen	HMDB
Azlocillin sodium	HMDB
Azlin	HMDB
Sodium azlocillin	HMDB
Sodium, azlocillin	HMDB
Azlocillin bayer brand	HMDB
Bay e 6905	HMDB
Bay-e 6905	HMDB

Molecular Formula

C₂₀H₂₃N₅O₆S

Average Mass

461.492

Monoisotopic Mass

461.136904183

IUPAC Name

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

Traditional Name

azlocillin

CAS Registry Number

Not Available

SMILES

[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1

InChI Identifier

InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1

InChI Key

JTWOMNBEOCYFNV-NFFDBFGFSA-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
Imidazolidinone
Monocyclic benzene moiety
Benzenoid
Imidazolidine
Beta-lactam
Tertiary carboxylic acid amide
Thiazolidine
Azetidine
Urea
Carbonic acid derivative
Carboxamide group
Secondary carboxylic acid amide
Lactam
Organoheterocyclic compound
Azacycle
Hemithioaminal
Carboxylic acid
Monocarboxylic acid or derivatives
Dialkylthioether
Thioether
Organic nitrogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

penicillin (CHEBI:2956 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	0.2	ALOGPS
logP	-0.33	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	148.15 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.71 m³·mol⁻¹	ChemAxon
Polarizability	45.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9770100000-8492b9b1630f98f790e8	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-2090000000-7ac30823250a688befa1	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9211100000-386db4fc343ba0cb9fe4	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9100000000-e2e66b83eab9cb055d8c	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kr-9000000000-227c79047a0dfcc73d8e	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1009100000-a664da387030dc08745f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-4119100000-f877d479d0e5f892a5e0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-66f3e846633855262d34	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0924300000-a8929cfd6ecdfa5c7b6a	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dr-9652100000-beb18aca53a37bb14d86	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-4901100000-a09421560a7ba18c3b01	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0203900000-b8104d8386d5f1e5e300	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-4319200000-9d0bf49e9f38fa74d970	2021-10-11	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-b8e310b7abfb83cddd4f	2021-10-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human sputum; Human subgingival plaque; Human feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0015194

DrugBank ID

DB01061

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4980416

KEGG Compound ID

C06839

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Azlocillin

METLIN ID

Not Available

PubChem Compound

6479523

PDB ID

Not Available

ChEBI ID

2956

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Wright AJ: The penicillins. Mayo Clin Proc. 1999 Mar;74(3):290-307. doi: 10.4065/74.3.290. [PubMed:10090000 ]

Showing metabocard for azlocillin (MMDBc0032893)

MOL for #<Metabolite:0x00007fecef597bd8>

3D MOL for #<Metabolite:0x00007fecef597bd8>

3D SDF for #<Metabolite:0x00007fecef597bd8>

3D-SDF for #<Metabolite:0x00007fecef597bd8>

PDB for #<Metabolite:0x00007fecef597bd8>

3D PDB for #<Metabolite:0x00007fecef597bd8>

SMILES for #<Metabolite:0x00007fecef597bd8>

INCHI for #<Metabolite:0x00007fecef597bd8>

Structure for #<Metabolite:0x00007fecef597bd8>

3D Structure for #<Metabolite:0x00007fecef597bd8>