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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 02:51:55 UTC

HMDB ID

HMDB0015281

Secondary Accession Numbers

HMDB15281

Metabolite Identification

Common Name

Cefprozil

Description

Cefprozil is only found in individuals that have used or taken this drug. It is a cephalosporin antibiotic. It can be used to treat bronchitis, ear infections, skin infections, and other bacterial infections.Cefprozil, like the penicillins, is a beta-lactam antibiotic. By binding to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, it inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that cefprozil interferes with an autolysin inhibitor.

Structure

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


  Mrv0541 03191310472D          

 29 31  0  0  1  0            999 V2000
    6.3222   -7.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -6.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0367   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -6.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0367   -6.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -8.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -7.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -6.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4656   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -8.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -8.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1801   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -6.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0682   -7.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -5.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -5.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -5.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -6.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -7.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8946   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  2 21  1  6  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  6  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 17 19  1  1  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 16 29  1  4  0  0  0
M  END

HMDB0015281
     RDKit          3D
Cefprozil
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.3439    1.5808    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539    0.6747   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    0.5008   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    0.3163   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -0.5171   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -1.1950   -2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -1.9521   -2.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -1.0657   -2.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.7665   -0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -0.7575   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -0.4098   -2.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -1.3225    0.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1038   -0.7226    0.7231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.3251    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.3404   -0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -0.8683    1.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4414   -0.0216    2.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -0.2299    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -0.0318    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    0.5971    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    1.0395   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333    1.6852   -2.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    0.8520   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    0.2118   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -1.2558    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8196    0.0420    1.7346 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    1.0551    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    2.6599    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4058    1.3893    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    1.4465    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0317    0.1520   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931    1.4715    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -1.8778   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -2.4311   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    0.1454    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.8061    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -0.4804    3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.9597    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684   -0.3744    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357    0.7682    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848    1.8175   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    1.1840   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.0807   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -2.2473    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    1.4288    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.9396    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27  4  1  0
 25  9  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  8 33  1  0
 12 34  1  6
 13 35  1  0
 16 36  1  1
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  1
 27 45  1  0
 27 46  1  0
M  END


  Mrv0541 03191310472D          

 29 31  0  0  1  0            999 V2000
    6.3222   -7.3480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -6.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0367   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972   -6.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0367   -6.1105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367   -8.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -7.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827   -6.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4656   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -8.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222   -8.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1801   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -6.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0682   -7.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537   -5.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -5.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -5.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -6.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -7.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8946   -7.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  2 21  1  6  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  6  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 11  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  2  0  0  0  0
 17 19  1  1  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 16 29  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0015281

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1

> <INCHI_KEY>
WDLWHQDACQUCJR-PBFPGSCMSA-N

> <FORMULA>
C18H19N3O5S

> <MOLECULAR_WEIGHT>
389.426

> <EXACT_MASS>
389.104541423

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.34702707999143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
-1.921689336014764

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.479927600304658

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.529320722733119

> <JCHEM_PKA_STRONGEST_BASIC>
7.429767892340149

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
101.27310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefprozilo

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015281
     RDKit          3D
Cefprozil
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.3439    1.5808    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539    0.6747   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    0.5008   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    0.3163   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -0.5171   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -1.1950   -2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -1.9521   -2.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -1.0657   -2.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.7665   -0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -0.7575   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -0.4098   -2.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -1.3225    0.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1038   -0.7226    0.7231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.3251    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.3404   -0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -0.8683    1.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4414   -0.0216    2.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -0.2299    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -0.0318    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    0.5971    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    1.0395   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333    1.6852   -2.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    0.8520   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    0.2118   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -1.2558    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8196    0.0420    1.7346 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    1.0551    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    2.6599    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4058    1.3893    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    1.4465    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0317    0.1520   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931    1.4715    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -1.8778   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -2.4311   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    0.1454    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.8061    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -0.4804    3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.9597    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684   -0.3744    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357    0.7682    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848    1.8175   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    1.1840   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.0807   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -2.2473    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    1.4288    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.9396    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27  4  1  0
 25  9  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  8 33  1  0
 12 34  1  6
 13 35  1  0
 16 36  1  1
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  1
 27 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 19-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-13         0                                  
HETATM    1  N   UNK     0      11.801 -13.716   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      11.801 -12.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.135 -14.486   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.261 -13.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.261 -12.176   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      13.135 -11.406   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      14.469 -13.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.135 -16.026   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.928 -14.486   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       8.928 -11.406   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.469 -12.176   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.802 -14.486   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.469 -16.796   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.801 -16.796   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.594 -12.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.136 -13.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.260 -11.406   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.594 -13.716   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       6.260  -9.866   0.000  0.00  0.00           N+0
HETATM   20  H   UNK     0      10.234 -10.730   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      11.829 -10.730   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       4.927 -12.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.593 -11.406   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.927 -13.716   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.259 -12.176   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.593 -14.486   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.259 -13.716   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.926 -14.486   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.470 -14.486   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6   21                                             
CONECT    3    1    7    8                                                  
CONECT    4    1    9    5                                                  
CONECT    5    2    4   10   20                                             
CONECT    6    2   11                                                       
CONECT    7    3   12   11                                                  
CONECT    8    3   13   14                                                  
CONECT    9    4                                                            
CONECT   10    5   15                                                       
CONECT   11    6    7                                                       
CONECT   12    7   16                                                       
CONECT   13    8                                                            
CONECT   14    8                                                            
CONECT   15   10   17   18                                                  
CONECT   16   12   29                                                       
CONECT   17   15   19   22                                                  
CONECT   18   15                                                            
CONECT   19   17                                                            
CONECT   20    5                                                            
CONECT   21    2                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   27                                                       
CONECT   27   25   26   28                                                  
CONECT   28   27                                                            
CONECT   29   16                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0015281
HETATM    1  C1  UNL     1      -7.344   1.581   0.314  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.454   0.675  -0.497  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.213   0.501  -0.307  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.864   0.316  -0.094  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.175  -0.517  -0.928  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.821  -1.195  -2.040  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.182  -1.952  -2.787  1.00  0.00           O  
HETATM    8  O2  UNL     1      -5.174  -1.066  -2.366  1.00  0.00           O  
HETATM    9  N1  UNL     1      -1.800  -0.767  -0.713  1.00  0.00           N  
HETATM   10  C7  UNL     1      -0.476  -0.757  -1.219  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.085  -0.410  -2.309  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.010  -1.322   0.042  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.104  -0.723   0.723  1.00  0.00           N  
HETATM   14  C9  UNL     1       2.401  -1.325   0.589  1.00  0.00           C  
HETATM   15  O4  UNL     1       2.500  -2.340  -0.158  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.623  -0.868   1.242  1.00  0.00           C  
HETATM   17  N3  UNL     1       3.441  -0.022   2.407  1.00  0.00           N  
HETATM   18  C11 UNL     1       4.592  -0.230   0.353  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.877  -0.032   0.794  1.00  0.00           C  
HETATM   20  C13 UNL     1       6.814   0.597   0.006  1.00  0.00           C  
HETATM   21  C14 UNL     1       6.442   1.040  -1.267  1.00  0.00           C  
HETATM   22  O5  UNL     1       7.333   1.685  -2.122  1.00  0.00           O  
HETATM   23  C15 UNL     1       5.162   0.852  -1.728  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.248   0.212  -0.900  1.00  0.00           C  
HETATM   25  C17 UNL     1      -1.351  -1.256   0.603  1.00  0.00           C  
HETATM   26  S1  UNL     1      -1.820   0.042   1.735  1.00  0.00           S  
HETATM   27  C18 UNL     1      -3.068   1.055   0.960  1.00  0.00           C  
HETATM   28  H1  UNL     1      -7.111   2.660   0.070  1.00  0.00           H  
HETATM   29  H2  UNL     1      -8.406   1.389   0.113  1.00  0.00           H  
HETATM   30  H3  UNL     1      -7.131   1.446   1.412  1.00  0.00           H  
HETATM   31  H4  UNL     1      -7.032   0.152  -1.320  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.293   1.472   0.708  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.689  -1.878  -2.690  1.00  0.00           H  
HETATM   34  H7  UNL     1       0.291  -2.431  -0.149  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.035   0.145   1.337  1.00  0.00           H  
HETATM   36  H9  UNL     1       4.123  -1.806   1.662  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.865  -0.480   3.154  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.233   0.960   2.213  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.168  -0.374   1.768  1.00  0.00           H  
HETATM   40  H13 UNL     1       7.836   0.768   0.305  1.00  0.00           H  
HETATM   41  H14 UNL     1       8.285   1.818  -1.752  1.00  0.00           H  
HETATM   42  H15 UNL     1       4.838   1.184  -2.706  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.250   0.081  -1.302  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.762  -2.247   0.923  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.833   1.429   1.679  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.560   1.940   0.470  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3   31
CONECT    3    4   32
CONECT    4    5    5   27
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   33
CONECT    9   10   25
CONECT   10   11   11   12
CONECT   12   13   25   34
CONECT   13   14   35
CONECT   14   15   15   16
CONECT   16   17   18   36
CONECT   17   37   38
CONECT   18   19   19   24
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   22   23
CONECT   22   41
CONECT   23   24   24   42
CONECT   24   43
CONECT   25   26   44
CONECT   26   27
CONECT   27   45   46
END

HMDB0015281
     RDKit          3D
Cefprozil
 46 48  0  0  0  0  0  0  0  0999 V2000
   -7.3439    1.5808    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4539    0.6747   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2134    0.5008   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    0.3163   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -0.5171   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213   -1.1950   -2.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -1.9521   -2.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -1.0657   -2.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996   -0.7665   -0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -0.7575   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -0.4098   -2.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -1.3225    0.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1038   -0.7226    0.7231 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014   -1.3251    0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -2.3404   -0.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -0.8683    1.2423 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4414   -0.0216    2.4074 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -0.2299    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -0.0318    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    0.5971    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4422    1.0395   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333    1.6852   -2.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624    0.8520   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483    0.2118   -0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -1.2558    0.6030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8196    0.0420    1.7346 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0676    1.0551    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1112    2.6599    0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4058    1.3893    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    1.4465    1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0317    0.1520   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931    1.4715    0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -1.8778   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -2.4311   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    0.1454    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1230   -1.8061    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -0.4804    3.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.9597    2.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684   -0.3744    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8357    0.7682    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2848    1.8175   -1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    1.1840   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    0.0807   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622   -2.2473    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    1.4288    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596    1.9396    0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
 26 27  1  0
 27  4  1  0
 25  9  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  8 33  1  0
 12 34  1  6
 13 35  1  0
 16 36  1  1
 17 37  1  0
 17 38  1  0
 19 39  1  0
 20 40  1  0
 22 41  1  0
 23 42  1  0
 24 43  1  0
 25 44  1  1
 27 45  1  0
 27 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cefprozil anhydrous	ChEBI
Cefprozilo	ChEBI
Cefprozilum	ChEBI
Cefzil	ChEBI
7-(2-Amino-2-(4-hydroxyphenyl)acetamido)-3-(propenyl)-3-cephem-4-carboxylic acid monohydrate	HMDB
Arzimol	HMDB
Brisoral	HMDB
Procef	HMDB
Cefprozil monohydrate	HMDB
7-(2-Amino-2-(p-hydroxyphenyl)acetamido)-8-oxo-3-(1-propenyl)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid	HMDB

Chemical Formula

C₁₈H₁₉N₃O₅S

Average Molecular Weight

389.426

Monoisotopic Molecular Weight

389.104541423

IUPAC Name

(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-8-oxo-3-(prop-1-en-1-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

cefprozilo

CAS Registry Number

92665-29-7

SMILES

[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17-/m1/s1

InChI Key

WDLWHQDACQUCJR-PBFPGSCMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Phenylacetamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Meta-thiazine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Azetidine
Carboxamide group
Hemithioaminal
Thioether
Azacycle
Dialkylthioether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Primary amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:3506 )
semisynthetic derivative (CHEBI:3506 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015281)

Source

Exogenous

Exogenous (HMDB: HMDB0015281)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 - 225 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.15 g/L	Not Available
LogP	0.6	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.94	ALOGPS
logP	-1.9	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	7.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.27 m³·mol⁻¹	ChemAxon
Polarizability	39.35 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]+	192.485	31661259
DarkChem	[M-H]-	187.203	31661259
DeepCCS	[M-2H]-	215.857	30932474
DeepCCS	[M+Na]+	191.282	30932474
AllCCS	[M+H]+	189.1	32859911
AllCCS	[M+H-H2O]+	186.6	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	185.3	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	185.8	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.	3.04 minutes	32390414
Predicted by Siyang on May 30, 2022	11.363 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.44 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	94.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1756.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	201.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	122.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	347.4 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	394.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	399.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	844.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	355.6 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	1157.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	278.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	308.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	300.1 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	92.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefprozil	[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	5216.7	Standard polar	33892256
Cefprozil	[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	2918.7	Standard non polar	33892256
Cefprozil	[H][C@]12SCC(C=CC)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	3698.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefprozil,1TMS,isomer #1	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	3531.3	Semi standard non polar	33892256
Cefprozil,1TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)[C@H]2SC1	3430.9	Semi standard non polar	33892256
Cefprozil,1TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[C@H]2SC1	3479.3	Semi standard non polar	33892256
Cefprozil,1TMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	3342.1	Semi standard non polar	33892256
Cefprozil,2TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	3458.5	Semi standard non polar	33892256
Cefprozil,2TMS,isomer #2	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	3470.4	Semi standard non polar	33892256
Cefprozil,2TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3332.0	Semi standard non polar	33892256
Cefprozil,2TMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[C@H]2SC1	3394.3	Semi standard non polar	33892256
Cefprozil,2TMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	3255.5	Semi standard non polar	33892256
Cefprozil,2TMS,isomer #6	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	3317.1	Semi standard non polar	33892256
Cefprozil,2TMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3438.9	Semi standard non polar	33892256
Cefprozil,3TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	3421.5	Semi standard non polar	33892256
Cefprozil,3TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	3162.3	Standard non polar	33892256
Cefprozil,3TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	4903.9	Standard polar	33892256
Cefprozil,3TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3288.5	Semi standard non polar	33892256
Cefprozil,3TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3117.0	Standard non polar	33892256
Cefprozil,3TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	5039.1	Standard polar	33892256
Cefprozil,3TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3334.6	Semi standard non polar	33892256
Cefprozil,3TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3224.8	Standard non polar	33892256
Cefprozil,3TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	4577.8	Standard polar	33892256
Cefprozil,3TMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3433.1	Semi standard non polar	33892256
Cefprozil,3TMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3265.0	Standard non polar	33892256
Cefprozil,3TMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4747.1	Standard polar	33892256
Cefprozil,3TMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	3255.7	Semi standard non polar	33892256
Cefprozil,3TMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	3226.4	Standard non polar	33892256
Cefprozil,3TMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	4847.5	Standard polar	33892256
Cefprozil,3TMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3360.1	Semi standard non polar	33892256
Cefprozil,3TMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3263.1	Standard non polar	33892256
Cefprozil,3TMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	5137.9	Standard polar	33892256
Cefprozil,3TMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3309.4	Semi standard non polar	33892256
Cefprozil,3TMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3316.7	Standard non polar	33892256
Cefprozil,3TMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4791.9	Standard polar	33892256
Cefprozil,4TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3309.8	Semi standard non polar	33892256
Cefprozil,4TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3234.7	Standard non polar	33892256
Cefprozil,4TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	4407.3	Standard polar	33892256
Cefprozil,4TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3410.1	Semi standard non polar	33892256
Cefprozil,4TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3282.2	Standard non polar	33892256
Cefprozil,4TMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4611.0	Standard polar	33892256
Cefprozil,4TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3357.5	Semi standard non polar	33892256
Cefprozil,4TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3337.2	Standard non polar	33892256
Cefprozil,4TMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4329.9	Standard polar	33892256
Cefprozil,4TMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3287.0	Semi standard non polar	33892256
Cefprozil,4TMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3348.2	Standard non polar	33892256
Cefprozil,4TMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4565.8	Standard polar	33892256
Cefprozil,5TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3371.8	Semi standard non polar	33892256
Cefprozil,5TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3352.2	Standard non polar	33892256
Cefprozil,5TMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4177.3	Standard polar	33892256
Cefprozil,1TBDMS,isomer #1	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	3733.9	Semi standard non polar	33892256
Cefprozil,1TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)[C@H]2SC1	3669.5	Semi standard non polar	33892256
Cefprozil,1TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[C@H]2SC1	3656.3	Semi standard non polar	33892256
Cefprozil,1TBDMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3572.4	Semi standard non polar	33892256
Cefprozil,2TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	3889.2	Semi standard non polar	33892256
Cefprozil,2TBDMS,isomer #2	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	3863.7	Semi standard non polar	33892256
Cefprozil,2TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3769.8	Semi standard non polar	33892256
Cefprozil,2TBDMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[C@H]2SC1	3793.1	Semi standard non polar	33892256
Cefprozil,2TBDMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3685.4	Semi standard non polar	33892256
Cefprozil,2TBDMS,isomer #6	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3687.2	Semi standard non polar	33892256
Cefprozil,2TBDMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3876.0	Semi standard non polar	33892256
Cefprozil,3TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	4001.8	Semi standard non polar	33892256
Cefprozil,3TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	3742.2	Standard non polar	33892256
Cefprozil,3TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	4897.7	Standard polar	33892256
Cefprozil,3TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3922.4	Semi standard non polar	33892256
Cefprozil,3TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3666.7	Standard non polar	33892256
Cefprozil,3TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	5034.4	Standard polar	33892256
Cefprozil,3TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3892.3	Semi standard non polar	33892256
Cefprozil,3TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3793.6	Standard non polar	33892256
Cefprozil,3TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4636.2	Standard polar	33892256
Cefprozil,3TBDMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4061.7	Semi standard non polar	33892256
Cefprozil,3TBDMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3814.9	Standard non polar	33892256
Cefprozil,3TBDMS,isomer #4	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4734.8	Standard polar	33892256
Cefprozil,3TBDMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3812.0	Semi standard non polar	33892256
Cefprozil,3TBDMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3794.1	Standard non polar	33892256
Cefprozil,3TBDMS,isomer #5	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4798.9	Standard polar	33892256
Cefprozil,3TBDMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4021.1	Semi standard non polar	33892256
Cefprozil,3TBDMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3816.0	Standard non polar	33892256
Cefprozil,3TBDMS,isomer #6	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	5007.2	Standard polar	33892256
Cefprozil,3TBDMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3931.4	Semi standard non polar	33892256
Cefprozil,3TBDMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3880.8	Standard non polar	33892256
Cefprozil,3TBDMS,isomer #7	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4712.4	Standard polar	33892256
Cefprozil,4TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4041.5	Semi standard non polar	33892256
Cefprozil,4TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3962.2	Standard non polar	33892256
Cefprozil,4TBDMS,isomer #1	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4546.8	Standard polar	33892256
Cefprozil,4TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4213.2	Semi standard non polar	33892256
Cefprozil,4TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3992.7	Standard non polar	33892256
Cefprozil,4TBDMS,isomer #2	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4661.4	Standard polar	33892256
Cefprozil,4TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4167.5	Semi standard non polar	33892256
Cefprozil,4TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4052.0	Standard non polar	33892256
Cefprozil,4TBDMS,isomer #3	CC=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4430.2	Standard polar	33892256
Cefprozil,4TBDMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4085.7	Semi standard non polar	33892256
Cefprozil,4TBDMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4072.7	Standard non polar	33892256
Cefprozil,4TBDMS,isomer #4	CC=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4605.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefprozil GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1900000000-fd814e2790d5f453d89b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefprozil GC-MS (2 TMS) - 70eV, Positive	splash10-00di-0900000000-ec848fcfeb4baef2858a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefprozil 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 - Cefprozil 10V, Positive-QTOF	splash10-05gl-1943000000-6526026e86cd6cb96fd1	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefprozil 20V, Positive-QTOF	splash10-05gr-2920000000-447f3c6096761601c2ad	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefprozil 40V, Positive-QTOF	splash10-05fu-9800000000-275068d6b12d7913192e	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefprozil 10V, Negative-QTOF	splash10-0a4i-0293000000-a70c986a5eaba361d943	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefprozil 20V, Negative-QTOF	splash10-0pbc-2962000000-96705de3fccd000e4cef	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefprozil 40V, Negative-QTOF	splash10-006x-9510000000-f2fbc8ecdc72ddbe848a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefprozil 10V, Positive-QTOF	splash10-00di-0109000000-6b8ef7e18d83e1db9c8f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefprozil 20V, Positive-QTOF	splash10-00di-0985000000-c2e98f34ee40ce34ec32	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefprozil 40V, Positive-QTOF	splash10-00ea-5911000000-fc02934294900a4c0bc5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefprozil 10V, Negative-QTOF	splash10-052r-0239000000-8d4817e4bb84696dc603	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefprozil 20V, Negative-QTOF	splash10-001r-0936000000-3291326f446fba4b148f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefprozil 40V, Negative-QTOF	splash10-006x-7911000000-e7639228f94ede91b9b2	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 DB01150	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01150	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01150

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

56685

KEGG Compound ID

C06888

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefprozil

METLIN ID

Not Available

PubChem Compound

5281006

PDB ID

Not Available

ChEBI ID

3506

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 Cefprozil (HMDB0015281)

MOL for HMDB0015281 (Cefprozil)

3D MOL for HMDB0015281 (Cefprozil)

3D SDF for HMDB0015281 (Cefprozil)

3D-SDF for HMDB0015281 (Cefprozil)

PDB for HMDB0015281 (Cefprozil)

3D PDB for HMDB0015281 (Cefprozil)

SMILES for HMDB0015281 (Cefprozil)

INCHI for HMDB0015281 (Cefprozil)

Structure for HMDB0015281 (Cefprozil)

3D Structure for HMDB0015281 (Cefprozil)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra