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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 02:51:56 UTC

HMDB ID

HMDB0015294

Secondary Accession Numbers

HMDB15294

Metabolite Identification

Common Name

Amdinocillin

Description

Amdinocillin is only found in individuals that have used or taken this drug. It is an amidinopenicillanic acid derivative with broad spectrum antibacterial action. It is poorly absorbed if given orally and is used in urinary infections and typhus. [PubChem]Amdinocillin is a stong and specific antagonist of Penicillin Binding Protein-2 (PBP 2). It is active against gram negative bacteria, preventing cell wall synthesis by inhibiting the activity of PBP2. PBP2 is a peptidoglycan elongation initiating enzyme. Peptidoglycan is a polymer of sugars and amino acids that is the main component of bacterial cell walls.

Structure

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

HMDB0015294
     RDKit          3D
Amdinocillin
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.0730    2.0596   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.6000   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.1680   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.4338   -1.8975 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -1.8645   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0768   -2.5250   -0.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0791   -1.7126   -0.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -1.3508    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -0.5440   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    0.5603   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.6782   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    1.4902   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058    0.5504   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.8599   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.9407    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -2.4643    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -3.1733    1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -1.1992    0.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    0.1435    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1336    0.3482    1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.5912    2.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    1.6149    2.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    2.5276   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636    2.1993   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    2.5613   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.7323    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -0.1811   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    0.9244    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -2.5208   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -3.5878   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   -1.6708    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.8916   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.1939   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580    1.7331    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    2.6443   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    2.4791   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    1.0983   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    0.5322   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768    0.9202    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -1.5450    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -1.1012   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -1.9478    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -0.1966    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.8664    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    2.3581    2.4626 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  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19  2  1  0
 18  5  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  1
  6 30  1  6
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  1
 22 45  1  0
M  END


  Mrv0541 04191212172D          

 24 26  0  0  1  0            999 V2000
   -0.8250    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2696    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8466   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116    2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4384    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3273    2.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  4  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  7  1  0  0  0  0
 10  4  2  0  0  0  0
  6  5  1  0  0  0  0
  5 11  1  6  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
  3 14  1  6  0  0  0
  1 15  1  1  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 21 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 16 24  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0015294

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1

> <INCHI_KEY>
BWWVAEOLVKTZFQ-NTZNESFSSA-N

> <FORMULA>
C15H23N3O3S

> <MOLECULAR_WEIGHT>
325.426

> <EXACT_MASS>
325.146012307

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.18426189464539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
-0.5483665752800043

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.778436422807125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302457911641027

> <JCHEM_PKA_STRONGEST_BASIC>
7.915651222614097

> <JCHEM_POLAR_SURFACE_AREA>
73.21

> <JCHEM_REFRACTIVITY>
84.3069

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mecillinam

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015294
     RDKit          3D
Amdinocillin
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.0730    2.0596   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.6000   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.1680   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.4338   -1.8975 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -1.8645   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0768   -2.5250   -0.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0791   -1.7126   -0.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -1.3508    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -0.5440   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    0.5603   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.6782   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    1.4902   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058    0.5504   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.8599   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.9407    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -2.4643    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -3.1733    1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -1.1992    0.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    0.1435    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1336    0.3482    1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.5912    2.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    1.6149    2.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    2.5276   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636    2.1993   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    2.5613   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.7323    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -0.1811   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    0.9244    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -2.5208   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -3.5878   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   -1.6708    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.8916   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.1939   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580    1.7331    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    2.6443   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    2.4791   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    1.0983   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    0.5322   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768    0.9202    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -1.5450    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -1.1012   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -1.9478    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -0.1966    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.8664    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    2.3581    2.4626 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  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19  2  1  0
 18  5  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  1
  6 30  1  6
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  1
 22 45  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      -1.540   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.465   2.016   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       3.711   0.014   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.711   1.526   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.629  -1.089   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.941  -1.940   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.447  -2.261   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.910  -3.085   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   15  N   UNK     0      -2.874   2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -4.207   1.540   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.541   2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -6.814   1.443   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.426   3.846   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.555   4.893   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.285   1.896   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.078   4.664   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.848   3.330   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -4.207   0.000   0.000  0.00  0.00           H+0
CONECT    1    3    4   15                                                  
CONECT    2    4    5    3                                                  
CONECT    3    1    2    7   14                                             
CONECT    4    1    2   10                                                  
CONECT    5    2    6   11                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    3    6                                                       
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    4                                                            
CONECT   11    5   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    3                                                            
CONECT   15    1   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   21                                                       
CONECT   19   17   20                                                       
CONECT   20   19   22                                                       
CONECT   21   18   23                                                       
CONECT   22   20   23                                                       
CONECT   23   21   22                                                       
CONECT   24   16                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0015294
HETATM    1  C1  UNL     1       3.073   2.060  -0.876  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.233   0.600  -0.557  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.651   0.168  -0.390  1.00  0.00           C  
HETATM    4  S1  UNL     1       2.502  -0.434  -1.898  1.00  0.00           S  
HETATM    5  C4  UNL     1       2.388  -1.865  -0.793  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.077  -2.525  -0.616  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.079  -1.713  -0.815  1.00  0.00           N  
HETATM    8  C6  UNL     1      -0.801  -1.351   0.186  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.938  -0.544  -0.067  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.798   0.560  -0.985  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.711   1.678  -0.579  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.132   1.490  -1.062  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.906   0.550  -0.160  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.357  -0.860  -0.222  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.128  -0.941   0.647  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.533  -2.464   0.826  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.491  -3.173   1.853  1.00  0.00           O  
HETATM   18  N3  UNL     1       2.052  -1.199   0.486  1.00  0.00           N  
HETATM   19  C14 UNL     1       2.405   0.143   0.583  1.00  0.00           C  
HETATM   20  C15 UNL     1       3.134   0.348   1.893  1.00  0.00           C  
HETATM   21  O2  UNL     1       3.343  -0.591   2.700  1.00  0.00           O  
HETATM   22  O3  UNL     1       3.588   1.615   2.218  1.00  0.00           O  
HETATM   23  H1  UNL     1       2.234   2.528  -0.309  1.00  0.00           H  
HETATM   24  H2  UNL     1       2.864   2.199  -1.952  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.040   2.561  -0.665  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.658  -0.732   0.267  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.092  -0.181  -1.360  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.291   0.924   0.097  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.253  -2.521  -0.750  1.00  0.00           H  
HETATM   30  H8  UNL     1       1.003  -3.588  -0.920  1.00  0.00           H  
HETATM   31  H9  UNL     1      -0.519  -1.671   1.179  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.747   0.892  -1.095  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.100   0.194  -2.001  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.758   1.733   0.529  1.00  0.00           H  
HETATM   35  H13 UNL     1      -2.326   2.644  -0.978  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.627   2.479  -0.984  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.171   1.098  -2.098  1.00  0.00           H  
HETATM   38  H16 UNL     1      -5.945   0.532  -0.509  1.00  0.00           H  
HETATM   39  H17 UNL     1      -4.877   0.920   0.881  1.00  0.00           H  
HETATM   40  H18 UNL     1      -5.126  -1.545   0.177  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.071  -1.101  -1.252  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.002  -1.948   1.117  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.252  -0.197   1.487  1.00  0.00           H  
HETATM   44  H22 UNL     1       1.551   0.866   0.655  1.00  0.00           H  
HETATM   45  H23 UNL     1       2.916   2.358   2.463  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   19
CONECT    3   26   27   28
CONECT    4    5
CONECT    5    6   18   29
CONECT    6    7   16   30
CONECT    7    8    8
CONECT    8    9   31
CONECT    9   10   15
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   42   43
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   44
CONECT   20   21   21   22
CONECT   22   45
END

HMDB0015294
     RDKit          3D
Amdinocillin
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.0730    2.0596   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329    0.6000   -0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    0.1680   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -0.4338   -1.8975 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -1.8645   -0.7925 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0768   -2.5250   -0.6156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0791   -1.7126   -0.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -1.3508    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383   -0.5440   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    0.5603   -0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114    1.6782   -0.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    1.4902   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9058    0.5504   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3572   -0.8599   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279   -0.9407    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -2.4643    0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -3.1733    1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -1.1992    0.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    0.1435    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1336    0.3482    1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -0.5912    2.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    1.6149    2.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    2.5276   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636    2.1993   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    2.5613   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.7323    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916   -0.1811   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914    0.9244    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2532   -2.5208   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0028   -3.5878   -0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   -1.6708    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    0.8916   -1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.1939   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580    1.7331    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    2.6443   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    2.4791   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709    1.0983   -2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    0.5322   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768    0.9202    0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -1.5450    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -1.1012   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023   -1.9478    1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520   -0.1966    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.8664    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9164    2.3581    2.4626 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  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  6 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19  2  1  0
 18  5  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
  5 29  1  1
  6 30  1  6
  8 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  1
 22 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(2S,5R,6R)-6-[(Azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	ChEBI
Coactin	ChEBI
Mecilinamo	ChEBI
Mecillinamum	ChEBI
Penicillin HX	ChEBI
(2S,5R,6R)-6-[(Azepan-1-ylmethylidene)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Generator
Mecillinam	HMDB
Amdinocillin	ChEBI

Chemical Formula

C₁₅H₂₃N₃O₃S

Average Molecular Weight

325.426

Monoisotopic Molecular Weight

325.146012307

IUPAC Name

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

Traditional Name

mecillinam

CAS Registry Number

32887-01-7

SMILES

[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1

InChI Identifier

InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/t10-,11+,13-/m1/s1

InChI Key

BWWVAEOLVKTZFQ-NTZNESFSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Penam
Azepane
Beta-lactam
Tertiary carboxylic acid amide
Thiazolidine
Azetidine
Carboxamide group
Lactam
Amidine
Formamidine
Carboxylic acid amidine
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Dialkylthioether
Thioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hemithioaminal
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

penicillin (CHEBI:51208 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	156 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.98 g/L	Not Available
LogP	1.3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	1.41	ALOGPS
logP	-0.55	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.21 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	84.31 m³·mol⁻¹	ChemAxon
Polarizability	34.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	173.498	31661259
DarkChem	[M-H]-	165.565	31661259
DeepCCS	[M-2H]-	221.961	30932474
DeepCCS	[M+Na]+	196.631	30932474
AllCCS	[M+H]+	174.2	32859911
AllCCS	[M+H-H2O]+	171.4	32859911
AllCCS	[M+NH4]+	176.9	32859911
AllCCS	[M+Na]+	177.6	32859911
AllCCS	[M-H]-	176.9	32859911
AllCCS	[M+Na-2H]-	177.1	32859911
AllCCS	[M+HCOO]-	177.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amdinocillin	[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1	3432.4	Standard polar	33892256
Amdinocillin	[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1	2629.6	Standard non polar	33892256
Amdinocillin	[H]C(=N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])N1CCCCCC1	2692.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amdinocillin,1TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	2581.7	Semi standard non polar	33892256
Amdinocillin,1TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	2779.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amdinocillin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kg-9771000000-9b076aefae04fb4accc7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amdinocillin GC-MS (1 TMS) - 70eV, Positive	splash10-0aw9-9426000000-3af5eac2474617cff944	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amdinocillin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amdinocillin LC-ESI-qTof , Positive-QTOF	splash10-004i-0209000000-8ccc98a85688a2a0d3da	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amdinocillin , positive-QTOF	splash10-004i-0209000000-8ccc98a85688a2a0d3da	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amdinocillin 35V, Positive-QTOF	splash10-004i-2945000000-e8db09b7ad3ac5a56bc7	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 10V, Positive-QTOF	splash10-0400-0902000000-6ad7570ceb8947255ae2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 20V, Positive-QTOF	splash10-03xr-0900000000-852ea92becf7c8c57efc	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 40V, Positive-QTOF	splash10-03yl-9700000000-f94e9fae3a0ab03ab481	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 10V, Negative-QTOF	splash10-001i-0920000000-f8ce04a608c25649c7c4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 20V, Negative-QTOF	splash10-001i-1930000000-3ba8b20b5ea1b0021394	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 40V, Negative-QTOF	splash10-0059-9410000000-9e76238ee6c6023f8903	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 10V, Positive-QTOF	splash10-004i-0309000000-bb0323e9d2e52cc38082	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 20V, Positive-QTOF	splash10-002r-0912000000-b0f50e5a14d1e6391087	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 40V, Positive-QTOF	splash10-03g1-2910000000-129c7c23a11f2bcee60d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 10V, Negative-QTOF	splash10-0002-0090000000-fce2a606f19d61a93af5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 20V, Negative-QTOF	splash10-0002-0890000000-47c89d1c549ec24069f4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amdinocillin 40V, Negative-QTOF	splash10-00xu-6950000000-e944d9173c89ff24f107	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

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 DB01163	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01163	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01163

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10482146

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Mecillinam

METLIN ID

Not Available

PubChem Compound

36273

PDB ID

Not Available

ChEBI ID

51208

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

Neu HC: Penicillin-binding proteins and role of amdinocillin in causing bacterial cell death. Am J Med. 1983 Aug 29;75(2A):9-20. [PubMed:6311012 ]

Showing metabocard for Amdinocillin (HMDB0015294)

MOL for HMDB0015294 (Amdinocillin)

3D MOL for HMDB0015294 (Amdinocillin)

3D SDF for HMDB0015294 (Amdinocillin)

3D-SDF for HMDB0015294 (Amdinocillin)

PDB for HMDB0015294 (Amdinocillin)

3D PDB for HMDB0015294 (Amdinocillin)

SMILES for HMDB0015294 (Amdinocillin)

INCHI for HMDB0015294 (Amdinocillin)

Structure for HMDB0015294 (Amdinocillin)

3D Structure for HMDB0015294 (Amdinocillin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra