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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:45:54 UTC

Update Date

2022-03-07 02:57:13 UTC

HMDB ID

HMDB0041883

Secondary Accession Numbers

HMDB41883

Metabolite Identification

Common Name

Doripenem

Description

Doripenem (common name doripenem monohydrate) is an ultra-broad spectrum injectable antibiotic. It is a beta-lactam and belongs to the subgroup of carbapenems. It was launched by Shionogi Co. of Japan under the brand name Finibax in 2005 and is being marketed outside Japan by Johnson & Johnson. It is particularly active against Pseudomonas aeruginosa. Doripenem is a beta-lactam antibiotic agent belonging to the carbapenem group, with a broad spectrum of bacterial sensitivity. Although doripenem may be quite similar to other related carbapenem agents, the antibiotic includes several divergent properties. For example, doripenem includes a transfiguration of hydroxyethyl group, and in position 4 there is a carbon atom. These differences make the agent more stable against other pathogens. Doripenem inhibits renal dehydropeptidase-1 hydrolysis due to its structure containing a single side chain, 1-beta methyl. Additionally, within the molecular structure a sulfamoylaminomethyl-pyrrolindinylthio group is attached to a side chain giving the molecule increased antibacterial action against gram-negative microbes. In vivo, doripenem inhibits the synthesis of cell walls by attaching itself to penicillin binding proteins, also known as PBPs.

Structure

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


  Mrv0541 02231218152D          

 30 32  0  0  1  0            999 V2000
    6.3168   -1.5786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    2.5675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -2.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -3.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    2.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    0.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881    1.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156    3.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3904   -1.1627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0069   -0.9111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3904   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -0.5781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293   -0.8641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3938   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0069    0.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5499   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -0.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
 19  4  1  6  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  6  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  1  0  0  0
 15 17  1  0  0  0  0
 15 20  1  1  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  6  0  0  0
 22 23  1  0  0  0  0
 23 27  1  1  0  0  0
M  END

HMDB0041883
     RDKit          3D
Doripenem
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.7121    0.9635    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    1.4115    0.9180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9222    1.5155    2.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    0.3877    0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9369    0.3020   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576    0.4984   -1.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -0.1338   -1.5328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -0.7685   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -1.5043   -3.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -1.5818   -3.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.0809   -3.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.6103   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -1.2531   -1.5150 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.7532   -0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4819    0.7231   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    0.9638   -0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.2610    0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9474   -0.3735    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881    0.7691    0.8388 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    0.7473    0.5870 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1087   -0.1167    1.8256 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    2.1581    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461    0.1057   -0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -1.3080   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    0.1794   -0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9174   -0.5269    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    0.8133   -0.4851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2189    1.1733    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683   -0.1227    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2660    1.4838    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    2.3952    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    2.3761    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558   -0.6054    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.5081   -4.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -1.1942    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    1.1792   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    1.1015    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    1.8119    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -0.3983    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -0.3635   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -1.2822    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.6721    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519    0.3322    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477   -1.0788    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -2.3161    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -1.3522   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    1.0413    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -1.6340    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.2235    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.2286    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.8590   -0.7862 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 17 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27  4  1  0
 27  7  1  0
 24 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  4 33  1  1
 11 34  1  0
 14 35  1  1
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  1
 18 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  6
M  END


  Mrv0541 02231218152D          

 30 32  0  0  1  0            999 V2000
    6.3168   -1.5786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019    2.5675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -2.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -3.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098   -3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814    2.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    0.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881    1.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156    3.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -1.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3904   -1.1627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0069   -0.9111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3904   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -0.5781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7293   -0.8641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3938   -0.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0069    0.4416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5499   -0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0702   -0.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
 19  4  1  6  0  0  0
  5 26  1  0  0  0  0
  6 26  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  6  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  1  0  0  0
 15 17  1  0  0  0  0
 15 20  1  1  0  0  0
 17 18  2  0  0  0  0
 18 26  1  0  0  0  0
 19 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 30  1  6  0  0  0
 22 23  1  0  0  0  0
 23 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0041883

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@H](CNS(N)(=O)=O)C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1

> <INCHI_KEY>
AVAACINZEOAHHE-VFZPANTDSA-N

> <FORMULA>
C15H24N4O6S2

> <MOLECULAR_WEIGHT>
420.504

> <EXACT_MASS>
420.1137259

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.368660999833374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-5.563863798594951

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.074376003117276

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.535050480248994

> <JCHEM_PKA_STRONGEST_BASIC>
9.514033058755267

> <JCHEM_POLAR_SURFACE_AREA>
162.05999999999997

> <JCHEM_REFRACTIVITY>
99.88020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doripenem

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041883
     RDKit          3D
Doripenem
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.7121    0.9635    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    1.4115    0.9180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9222    1.5155    2.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    0.3877    0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9369    0.3020   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576    0.4984   -1.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -0.1338   -1.5328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -0.7685   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -1.5043   -3.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -1.5818   -3.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.0809   -3.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.6103   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -1.2531   -1.5150 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.7532   -0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4819    0.7231   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    0.9638   -0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.2610    0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9474   -0.3735    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881    0.7691    0.8388 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    0.7473    0.5870 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1087   -0.1167    1.8256 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    2.1581    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461    0.1057   -0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -1.3080   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    0.1794   -0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9174   -0.5269    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    0.8133   -0.4851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2189    1.1733    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683   -0.1227    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2660    1.4838    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    2.3952    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    2.3761    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558   -0.6054    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.5081   -4.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -1.1942    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    1.1792   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    1.1015    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    1.8119    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -0.3983    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -0.3635   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -1.2822    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.6721    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519    0.3322    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477   -1.0788    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -2.3161    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -1.3522   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    1.0413    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -1.6340    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.2235    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.2286    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.8590   -0.7862 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 17 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27  4  1  0
 27  7  1  0
 24 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  4 33  1  1
 11 34  1  0
 14 35  1  1
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  1
 18 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  6
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      11.791  -2.947   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      14.004   4.793   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       5.242  -4.814   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.754  -1.475   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.328  -5.977   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.792  -6.802   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      15.535   4.954   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.472   4.632   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       7.882  -3.717   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      14.413   0.054   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      14.164   3.261   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      13.842   6.324   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.882  -2.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.329  -2.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.346  -1.701   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.329  -3.723   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.251  -2.947   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.346  -4.193   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.242  -1.079   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.822  -0.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.561  -1.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.935  -0.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.080   0.824   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.093  -1.452   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.644   0.408   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.822  -5.657   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.918   2.356   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       7.691  -0.959   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.190  -2.641   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      11.331  -1.548   0.000  0.00  0.00           H+0
CONECT    1   17   21                                                       
CONECT    2    7    8   11   12                                             
CONECT    3   16                                                            
CONECT    4   19                                                            
CONECT    5   26                                                            
CONECT    6   26                                                            
CONECT    7    2                                                            
CONECT    8    2                                                            
CONECT    9   13   16   18                                                  
CONECT   10   23   24                                                       
CONECT   11    2   27                                                       
CONECT   12    2                                                            
CONECT   13    9   14   15   28                                             
CONECT   14   13   16   19   29                                             
CONECT   15   13   17   20                                                  
CONECT   16    3    9   14                                                  
CONECT   17    1   15   18                                                  
CONECT   18    9   17   26                                                  
CONECT   19    4   14   25                                                  
CONECT   20   15                                                            
CONECT   21    1   22   24   30                                             
CONECT   22   21   23                                                       
CONECT   23   10   22   27                                                  
CONECT   24   10   21                                                       
CONECT   25   19                                                            
CONECT   26    5    6   18                                                  
CONECT   27   11   23                                                       
CONECT   28   13                                                            
CONECT   29   14                                                            
CONECT   30   21                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0041883
HETATM    1  C1  UNL     1      -6.712   0.963   0.871  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.248   1.411   0.918  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.922   1.515   2.261  1.00  0.00           O  
HETATM    4  C3  UNL     1      -4.449   0.388   0.189  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.937   0.302  -1.240  1.00  0.00           C  
HETATM    6  O2  UNL     1      -5.958   0.498  -1.901  1.00  0.00           O  
HETATM    7  N1  UNL     1      -3.629  -0.134  -1.533  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.486  -0.768  -2.054  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.448  -1.504  -3.319  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.496  -1.582  -3.992  1.00  0.00           O  
HETATM   11  O4  UNL     1      -1.250  -2.081  -3.711  1.00  0.00           O  
HETATM   12  C7  UNL     1      -1.428  -0.610  -1.235  1.00  0.00           C  
HETATM   13  S1  UNL     1       0.217  -1.253  -1.515  1.00  0.00           S  
HETATM   14  C8  UNL     1       1.268  -0.753  -0.132  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.482   0.723  -0.072  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.905   0.964  -0.049  1.00  0.00           N  
HETATM   17  C10 UNL     1       3.468  -0.261   0.481  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.947  -0.374   0.203  1.00  0.00           C  
HETATM   19  N3  UNL     1       5.588   0.769   0.839  1.00  0.00           N  
HETATM   20  S2  UNL     1       7.296   0.747   0.587  1.00  0.00           S  
HETATM   21  N4  UNL     1       8.109  -0.117   1.826  1.00  0.00           N  
HETATM   22  O5  UNL     1       7.785   2.158   0.580  1.00  0.00           O  
HETATM   23  O6  UNL     1       7.646   0.106  -0.724  1.00  0.00           O  
HETATM   24  C12 UNL     1       2.671  -1.308  -0.265  1.00  0.00           C  
HETATM   25  C13 UNL     1      -1.898   0.179  -0.098  1.00  0.00           C  
HETATM   26  C14 UNL     1      -1.917  -0.527   1.209  1.00  0.00           C  
HETATM   27  C15 UNL     1      -3.199   0.813  -0.485  1.00  0.00           C  
HETATM   28  H1  UNL     1      -7.219   1.173   1.827  1.00  0.00           H  
HETATM   29  H2  UNL     1      -6.768  -0.123   0.654  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.266   1.484   0.068  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.199   2.395   0.414  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.488   2.376   2.417  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.456  -0.605   0.665  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.604  -1.508  -4.255  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.848  -1.194   0.792  1.00  0.00           H  
HETATM   36  H9  UNL     1       1.017   1.179  -0.968  1.00  0.00           H  
HETATM   37  H10 UNL     1       1.063   1.101   0.879  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.188   1.812   0.450  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.287  -0.398   1.556  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.172  -0.363  -0.866  1.00  0.00           H  
HETATM   41  H14 UNL     1       5.301  -1.282   0.734  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.221   1.672   0.491  1.00  0.00           H  
HETATM   43  H16 UNL     1       8.052   0.332   2.747  1.00  0.00           H  
HETATM   44  H17 UNL     1       7.748  -1.079   1.898  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.773  -2.316   0.181  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.006  -1.352  -1.333  1.00  0.00           H  
HETATM   47  H20 UNL     1      -1.171   1.041   0.005  1.00  0.00           H  
HETATM   48  H21 UNL     1      -1.837  -1.634   1.119  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.060  -0.224   1.860  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.822  -0.229   1.814  1.00  0.00           H  
HETATM   51  H24 UNL     1      -3.194   1.859  -0.786  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    4   31
CONECT    3   32
CONECT    4    5   27   33
CONECT    5    6    6    7
CONECT    7    8   27
CONECT    8    9   12   12
CONECT    9   10   10   11
CONECT   11   34
CONECT   12   13   25
CONECT   13   14
CONECT   14   15   24   35
CONECT   15   16   36   37
CONECT   16   17   38
CONECT   17   18   24   39
CONECT   18   19   40   41
CONECT   19   20   42
CONECT   20   21   22   22   23
CONECT   20   23
CONECT   21   43   44
CONECT   24   45   46
CONECT   25   26   27   47
CONECT   26   48   49   50
CONECT   27   51
END

HMDB0041883
     RDKit          3D
Doripenem
 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.7121    0.9635    0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    1.4115    0.9180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9222    1.5155    2.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    0.3877    0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9369    0.3020   -1.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9576    0.4984   -1.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6287   -0.1338   -1.5328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856   -0.7685   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480   -1.5043   -3.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957   -1.5818   -3.9916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -2.0809   -3.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4276   -0.6103   -1.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174   -1.2531   -1.5150 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680   -0.7532   -0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4819    0.7231   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    0.9638   -0.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4679   -0.2610    0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9474   -0.3735    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881    0.7691    0.8388 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    0.7473    0.5870 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.1087   -0.1167    1.8256 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    2.1581    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6461    0.1057   -0.7238 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712   -1.3080   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    0.1794   -0.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9174   -0.5269    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    0.8133   -0.4851 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2189    1.1733    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7683   -0.1227    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2660    1.4838    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991    2.3952    0.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    2.3761    2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558   -0.6054    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -1.5081   -4.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -1.1942    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166    1.1792   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630    1.1015    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    1.8119    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -0.3983    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721   -0.3635   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014   -1.2822    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.6721    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0519    0.3322    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477   -1.0788    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -2.3161    0.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062   -1.3522   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712    1.0413    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -1.6340    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -0.2235    1.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -0.2286    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936    1.8590   -0.7862 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 20 23  2  0
 17 24  1  0
 12 25  1  0
 25 26  1  0
 25 27  1  0
 27  4  1  0
 27  7  1  0
 24 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  6
  3 32  1  0
  4 33  1  1
 11 34  1  0
 14 35  1  1
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  1
 18 40  1  0
 18 41  1  0
 19 42  1  0
 21 43  1  0
 21 44  1  0
 24 45  1  0
 24 46  1  0
 25 47  1  1
 26 48  1  0
 26 49  1  0
 26 50  1  0
 27 51  1  6
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Doribax	HMDB
Doripenem hydrate	HMDB
2-(5-Sulfamoylaminomethylpyrrolidin-3-ylthio)-6-(1-hydroxyethyl)-1-methylcarbapen-2-em-3-carboxylic acid	HMDB

Chemical Formula

C₁₅H₂₄N₄O₆S₂

Average Molecular Weight

420.504

Monoisotopic Molecular Weight

420.1137259

IUPAC Name

(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-{[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl}-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Traditional Name

doripenem

CAS Registry Number

148016-81-3

SMILES

[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@H](CNS(N)(=O)=O)C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O

InChI Identifier

InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1

InChI Key

AVAACINZEOAHHE-VFZPANTDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienamycins. These are beta-lactam antibiotics that differ from penicillins in having the thiazolidine sulfur atom replaced by carbon, the sulfur then becoming the first atom in the side chain.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Thienamycins

Alternative Parents

Substituents

Thienamycin
Alpha-amino acid or derivatives
Pyrroline carboxylic acid
Pyrroline carboxylic acid or derivatives
Azepine
Vinylogous thioester
Sulfuric acid diamide
Pyrroline
Pyrrolidine
Tertiary carboxylic acid amide
Organic sulfuric acid or derivatives
Amino acid or derivatives
Azetidine
Thioenolether
Amino acid
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Sulfenyl compound
Secondary amine
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Amine
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0041883)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.13 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-5.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.54	ChemAxon
pKa (Strongest Basic)	9.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	99.88 m³·mol⁻¹	ChemAxon
Polarizability	42.37 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.675	31661259
DarkChem	[M-H]-	185.379	31661259
DeepCCS	[M-2H]-	225.571	30932474
DeepCCS	[M+Na]+	200.005	30932474
AllCCS	[M+H]+	191.0	32859911
AllCCS	[M+H-H2O]+	188.8	32859911
AllCCS	[M+NH4]+	192.9	32859911
AllCCS	[M+Na]+	193.5	32859911
AllCCS	[M-H]-	191.0	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.03 minutes	32390414
Predicted by Siyang on May 30, 2022	10.3302 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.58 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	277.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	786.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	194.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	80.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	56.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	279.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	329.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	799.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	625.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	168.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1024.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	456.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	349.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	310.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Doripenem	[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@H](CNS(N)(=O)=O)C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	5669.9	Standard polar	33892256
Doripenem	[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@H](CNS(N)(=O)=O)C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	3571.5	Standard non polar	33892256
Doripenem	[H][C@]12[C@@H](C)C(S[C@]3([H])CN[C@H](CNS(N)(=O)=O)C3)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O	4005.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Doripenem,1TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	3431.0	Semi standard non polar	33892256
Doripenem,1TMS,isomer #2	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	3404.3	Semi standard non polar	33892256
Doripenem,1TMS,isomer #3	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3510.8	Semi standard non polar	33892256
Doripenem,1TMS,isomer #4	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3416.8	Semi standard non polar	33892256
Doripenem,1TMS,isomer #5	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(N)(=O)=O)C3)[C@H](C)[C@H]12	3500.0	Semi standard non polar	33892256
Doripenem,2TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	3337.6	Semi standard non polar	33892256
Doripenem,2TMS,isomer #10	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	3484.1	Semi standard non polar	33892256
Doripenem,2TMS,isomer #11	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3358.4	Semi standard non polar	33892256
Doripenem,2TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3429.1	Semi standard non polar	33892256
Doripenem,2TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3340.5	Semi standard non polar	33892256
Doripenem,2TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(N)(=O)=O)C3)[C@H](C)[C@H]12	3432.7	Semi standard non polar	33892256
Doripenem,2TMS,isomer #5	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3394.4	Semi standard non polar	33892256
Doripenem,2TMS,isomer #6	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3322.4	Semi standard non polar	33892256
Doripenem,2TMS,isomer #7	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(N)(=O)=O)C3)[C@H](C)[C@H]12	3399.5	Semi standard non polar	33892256
Doripenem,2TMS,isomer #8	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3404.2	Semi standard non polar	33892256
Doripenem,2TMS,isomer #9	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3471.4	Semi standard non polar	33892256
Doripenem,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3355.5	Semi standard non polar	33892256
Doripenem,3TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3828.4	Standard non polar	33892256
Doripenem,3TMS,isomer #10	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	3390.2	Semi standard non polar	33892256
Doripenem,3TMS,isomer #10	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	3898.3	Standard non polar	33892256
Doripenem,3TMS,isomer #11	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3302.7	Semi standard non polar	33892256
Doripenem,3TMS,isomer #11	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3946.8	Standard non polar	33892256
Doripenem,3TMS,isomer #12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3343.3	Semi standard non polar	33892256
Doripenem,3TMS,isomer #12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3958.6	Standard non polar	33892256
Doripenem,3TMS,isomer #13	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3386.2	Semi standard non polar	33892256
Doripenem,3TMS,isomer #13	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3976.0	Standard non polar	33892256
Doripenem,3TMS,isomer #14	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	3475.6	Semi standard non polar	33892256
Doripenem,3TMS,isomer #14	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	3949.7	Standard non polar	33892256
Doripenem,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3290.9	Semi standard non polar	33892256
Doripenem,3TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3759.2	Standard non polar	33892256
Doripenem,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(N)(=O)=O)C3)[C@H](C)[C@H]12	3365.4	Semi standard non polar	33892256
Doripenem,3TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(N)(=O)=O)C3)[C@H](C)[C@H]12	3866.1	Standard non polar	33892256
Doripenem,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3361.4	Semi standard non polar	33892256
Doripenem,3TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3906.3	Standard non polar	33892256
Doripenem,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3415.1	Semi standard non polar	33892256
Doripenem,3TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3870.1	Standard non polar	33892256
Doripenem,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	3406.2	Semi standard non polar	33892256
Doripenem,3TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	3893.4	Standard non polar	33892256
Doripenem,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3319.8	Semi standard non polar	33892256
Doripenem,3TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3947.1	Standard non polar	33892256
Doripenem,3TMS,isomer #8	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3339.2	Semi standard non polar	33892256
Doripenem,3TMS,isomer #8	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3905.1	Standard non polar	33892256
Doripenem,3TMS,isomer #9	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3381.4	Semi standard non polar	33892256
Doripenem,3TMS,isomer #9	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3871.9	Standard non polar	33892256
Doripenem,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3336.1	Semi standard non polar	33892256
Doripenem,4TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4020.9	Standard non polar	33892256
Doripenem,4TMS,isomer #10	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	3394.5	Semi standard non polar	33892256
Doripenem,4TMS,isomer #10	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	4097.3	Standard non polar	33892256
Doripenem,4TMS,isomer #11	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3376.9	Semi standard non polar	33892256
Doripenem,4TMS,isomer #11	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4183.1	Standard non polar	33892256
Doripenem,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3381.9	Semi standard non polar	33892256
Doripenem,4TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)C3)[C@H](C)[C@H]12	3993.5	Standard non polar	33892256
Doripenem,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	3372.6	Semi standard non polar	33892256
Doripenem,4TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	4035.0	Standard non polar	33892256
Doripenem,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3310.0	Semi standard non polar	33892256
Doripenem,4TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(N)(=O)=O)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4062.6	Standard non polar	33892256
Doripenem,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3355.0	Semi standard non polar	33892256
Doripenem,4TMS,isomer #5	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4085.9	Standard non polar	33892256
Doripenem,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3371.6	Semi standard non polar	33892256
Doripenem,4TMS,isomer #6	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4114.7	Standard non polar	33892256
Doripenem,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	3439.8	Semi standard non polar	33892256
Doripenem,4TMS,isomer #7	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	4090.6	Standard non polar	33892256
Doripenem,4TMS,isomer #8	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3343.2	Semi standard non polar	33892256
Doripenem,4TMS,isomer #8	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4089.0	Standard non polar	33892256
Doripenem,4TMS,isomer #9	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3366.6	Semi standard non polar	33892256
Doripenem,4TMS,isomer #9	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4119.8	Standard non polar	33892256
Doripenem,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3380.4	Semi standard non polar	33892256
Doripenem,5TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4202.5	Standard non polar	33892256
Doripenem,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3391.8	Semi standard non polar	33892256
Doripenem,5TMS,isomer #2	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4242.1	Standard non polar	33892256
Doripenem,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	3411.2	Semi standard non polar	33892256
Doripenem,5TMS,isomer #3	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C3)[C@H](C)[C@H]12	4217.9	Standard non polar	33892256
Doripenem,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3395.2	Semi standard non polar	33892256
Doripenem,5TMS,isomer #4	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4308.7	Standard non polar	33892256
Doripenem,5TMS,isomer #5	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3388.3	Semi standard non polar	33892256
Doripenem,5TMS,isomer #5	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4319.0	Standard non polar	33892256
Doripenem,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	3436.3	Semi standard non polar	33892256
Doripenem,6TMS,isomer #1	C[C@@H](O[Si](C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C)S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C3)[C@H](C)[C@H]12	4422.9	Standard non polar	33892256
Doripenem,1TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	3618.7	Semi standard non polar	33892256
Doripenem,1TBDMS,isomer #2	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	3635.6	Semi standard non polar	33892256
Doripenem,1TBDMS,isomer #3	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3723.8	Semi standard non polar	33892256
Doripenem,1TBDMS,isomer #4	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3623.4	Semi standard non polar	33892256
Doripenem,1TBDMS,isomer #5	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)C3)[C@H](C)[C@H]12	3720.2	Semi standard non polar	33892256
Doripenem,2TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12	3750.1	Semi standard non polar	33892256
Doripenem,2TBDMS,isomer #10	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3885.7	Semi standard non polar	33892256
Doripenem,2TBDMS,isomer #11	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3787.8	Semi standard non polar	33892256
Doripenem,2TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3826.8	Semi standard non polar	33892256
Doripenem,2TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3731.2	Semi standard non polar	33892256
Doripenem,2TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)C3)[C@H](C)[C@H]12	3845.4	Semi standard non polar	33892256
Doripenem,2TBDMS,isomer #5	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3825.5	Semi standard non polar	33892256
Doripenem,2TBDMS,isomer #6	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3743.3	Semi standard non polar	33892256
Doripenem,2TBDMS,isomer #7	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)C3)[C@H](C)[C@H]12	3837.4	Semi standard non polar	33892256
Doripenem,2TBDMS,isomer #8	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3811.7	Semi standard non polar	33892256
Doripenem,2TBDMS,isomer #9	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3888.0	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3940.4	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4623.3	Standard non polar	33892256
Doripenem,3TBDMS,isomer #10	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4021.5	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #10	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4653.9	Standard non polar	33892256
Doripenem,3TBDMS,isomer #11	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3944.3	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #11	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4688.4	Standard non polar	33892256
Doripenem,3TBDMS,isomer #12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3973.2	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #12	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4710.7	Standard non polar	33892256
Doripenem,3TBDMS,isomer #13	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4019.1	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #13	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4694.2	Standard non polar	33892256
Doripenem,3TBDMS,isomer #14	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4063.1	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #14	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4693.6	Standard non polar	33892256
Doripenem,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3899.0	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CNS(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4510.2	Standard non polar	33892256
Doripenem,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)C3)[C@H](C)[C@H]12	3964.2	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)C3)[C@H](C)[C@H]12	4649.5	Standard non polar	33892256
Doripenem,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3941.9	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4664.4	Standard non polar	33892256
Doripenem,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4000.6	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4667.7	Standard non polar	33892256
Doripenem,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4014.0	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4655.9	Standard non polar	33892256
Doripenem,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3951.0	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4699.1	Standard non polar	33892256
Doripenem,3TBDMS,isomer #8	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3951.7	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #8	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4658.9	Standard non polar	33892256
Doripenem,3TBDMS,isomer #9	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	3999.1	Semi standard non polar	33892256
Doripenem,3TBDMS,isomer #9	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4665.8	Standard non polar	33892256
Doripenem,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4108.1	Semi standard non polar	33892256
Doripenem,4TBDMS,isomer #1	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	5016.3	Standard non polar	33892256
Doripenem,4TBDMS,isomer #10	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4206.5	Semi standard non polar	33892256
Doripenem,4TBDMS,isomer #10	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	5081.5	Standard non polar	33892256
Doripenem,4TBDMS,isomer #11	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4228.1	Semi standard non polar	33892256
Doripenem,4TBDMS,isomer #11	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	5134.0	Standard non polar	33892256
Doripenem,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4148.0	Semi standard non polar	33892256
Doripenem,4TBDMS,isomer #2	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	5030.2	Standard non polar	33892256
Doripenem,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4177.2	Semi standard non polar	33892256
Doripenem,4TBDMS,isomer #3	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@@H]3CN[C@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	5028.1	Standard non polar	33892256
Doripenem,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4138.3	Semi standard non polar	33892256
Doripenem,4TBDMS,isomer #4	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(N)(=O)=O)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	5045.9	Standard non polar	33892256
Doripenem,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4144.8	Semi standard non polar	33892256
Doripenem,4TBDMS,isomer #5	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	5092.1	Standard non polar	33892256
Doripenem,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4191.1	Semi standard non polar	33892256
Doripenem,4TBDMS,isomer #6	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	5081.4	Standard non polar	33892256
Doripenem,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4214.4	Semi standard non polar	33892256
Doripenem,4TBDMS,isomer #7	C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	5081.2	Standard non polar	33892256
Doripenem,4TBDMS,isomer #8	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4149.1	Semi standard non polar	33892256
Doripenem,4TBDMS,isomer #8	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CN([Si](C)(C)C(C)(C)C)S(=O)(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	5088.8	Standard non polar	33892256
Doripenem,4TBDMS,isomer #9	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	4192.0	Semi standard non polar	33892256
Doripenem,4TBDMS,isomer #9	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(S[C@H]3C[C@@H](CNS(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C3)[C@H](C)[C@H]12	5079.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Doripenem GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6w-9326200000-4861cde5290eee720492	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doripenem GC-MS (2 TMS) - 70eV, Positive	splash10-0592-7512950000-658532e2981499cd6edc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Doripenem 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 10V, Positive-QTOF	splash10-0it9-1943600000-f374d4830cbecd50a979	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 20V, Positive-QTOF	splash10-0a6r-2639000000-ff276497c5a02d2eafd5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 40V, Positive-QTOF	splash10-0006-8910000000-2dfefb21cf2232ae72ac	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 10V, Negative-QTOF	splash10-004i-3119300000-37362f663b8286e96c13	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 20V, Negative-QTOF	splash10-000i-9422000000-ba6e1cfe0c79c1e49b32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 40V, Negative-QTOF	splash10-004m-8910000000-dbf716b9b6fe4631d837	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 10V, Negative-QTOF	splash10-014i-0000900000-d0feed1f0dac6e4a2b5d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 20V, Negative-QTOF	splash10-014j-0849700000-36f5a3df0235209ecea8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 40V, Negative-QTOF	splash10-004i-9261100000-7a9967815e8062e33fc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 10V, Positive-QTOF	splash10-00di-0000900000-ac68f4c92b25764c0e48	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 20V, Positive-QTOF	splash10-0uk9-0003900000-bc7509b063baf56ca276	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Doripenem 40V, Positive-QTOF	splash10-0v00-3900000000-7822c9c5ed2340eee046	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06211

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

66040

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Doripenem

METLIN ID

Not Available

PubChem Compound

73303

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Doripenem (HMDB0041883)

MOL for HMDB0041883 (Doripenem)

3D MOL for HMDB0041883 (Doripenem)

3D SDF for HMDB0041883 (Doripenem)

3D-SDF for HMDB0041883 (Doripenem)

PDB for HMDB0041883 (Doripenem)

3D PDB for HMDB0041883 (Doripenem)

SMILES for HMDB0041883 (Doripenem)

INCHI for HMDB0041883 (Doripenem)

Structure for HMDB0041883 (Doripenem)

3D Structure for HMDB0041883 (Doripenem)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra