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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:40 UTC

HMDB ID

HMDB0014561

Secondary Accession Numbers

HMDB14561

Metabolite Identification

Common Name

Penicillin V

Description

Penicillin V is narrow spectrum antibiotic used to treat mild to moderate infections caused by susceptible bacteria. It is a natural penicillin antibiotic that is administered orally. Penicillin V may also be used in some cases as prophylaxis against susceptible organisms. Natural penicillins are considered the drugs of choice for several infections caused by susceptible gram positive aerobic organisms, such as Streptococcus pneumoniae, groups A, B, C and G streptococci, nonenterococcal group D streptococci, viridans group streptococci, and non-penicillinase producing staphylococcus. Aminoglycosides may be added for synergy against group B streptococcus (S. agalactiae), S. viridans, and Enterococcus faecalis. The natural penicillins may also be used as first or second line agents against susceptible gram positive aerobic bacilli such as Bacillus anthracis, Corynebacterium diphtheriae, and Erysipelothrix rhusiopathiae. Natural penicillins have limited activity against gram negative organisms; however, they may be used in some cases to treat infections caused by Neisseria meningitidis and Pasteurella. They are not generally used to treat anaerobic infections. Resistance patterns, susceptibility and treatment guidelines vary across regions.

Structure

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

HMDB0014561
     RDKit          3D
Penicillin V
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.5580   -1.8120    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -0.7835    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -1.3474   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    0.0430    1.5605 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.7633    1.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8353    2.5372    0.5061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3392    1.7669    0.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    2.2002    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    3.2661    1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    1.4089    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    0.2468   -0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -0.6382   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -1.7828   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -2.7121   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777   -2.4673   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7240   -1.3404   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.4253   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    2.6428   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    3.4266   -1.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.5236   -0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    0.4011   -0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6465    0.7320    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    1.8795    1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -0.1514    0.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -1.4497    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -2.0701    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -2.7287    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -2.4263   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -0.7806   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.2734   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    2.3098    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    3.4789    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.8836   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    1.1530    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    2.0185   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -1.9745   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -3.6061   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -3.1634   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -1.1464   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0955    0.4473    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    0.1944   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -0.2439    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21  2  1  0
 20  5  1  0
 17 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  1
  6 32  1  1
  7 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  6
 24 42  1  0
M  END

417
  Mrv0541 02231214402D          

 25 27  0  0  1  0            999 V2000
    7.9871    0.3798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885   -1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900   -2.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0491   -1.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -0.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    0.8737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025   -0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7885    0.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2025    0.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4721   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -0.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3707    0.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3707   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395   -0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1395    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420   -1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    2.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    0.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
 12  8  1  1  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014561

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

> <INCHI_KEY>
BPLBGHOLXOTWMN-MBNYWOFBSA-N

> <FORMULA>
C16H18N2O5S

> <MOLECULAR_WEIGHT>
350.39

> <EXACT_MASS>
350.093642386

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.37043845426734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.7632417063333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.741506321839815

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.390268054489988

> <JCHEM_PKA_STRONGEST_BASIC>
-4.869023346985543

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
85.76800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penicillin V

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014561
     RDKit          3D
Penicillin V
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.5580   -1.8120    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -0.7835    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -1.3474   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    0.0430    1.5605 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.7633    1.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8353    2.5372    0.5061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3392    1.7669    0.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    2.2002    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    3.2661    1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    1.4089    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    0.2468   -0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -0.6382   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -1.7828   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -2.7121   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777   -2.4673   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7240   -1.3404   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.4253   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    2.6428   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    3.4266   -1.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.5236   -0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    0.4011   -0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6465    0.7320    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    1.8795    1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -0.1514    0.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -1.4497    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -2.0701    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -2.7287    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -2.4263   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -0.7806   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.2734   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    2.3098    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    3.4789    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.8836   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    1.1530    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    2.0185   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -1.9745   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -3.6061   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -3.1634   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -1.1464   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0955    0.4473    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    0.1944   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -0.2439    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21  2  1  0
 20  5  1  0
 17 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  1
  6 32  1  1
  7 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  6
 24 42  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 417                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      14.909   0.709   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      10.805  -2.404   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      14.355  -4.392   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.892  -3.568   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.915  -0.551   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       6.742   1.631   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      13.445  -1.307   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      10.805   1.331   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      13.445   0.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.815  -0.537   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.909  -1.783   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.892   0.239   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.892  -1.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.060  -1.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.060   0.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.385  -3.247   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.317   0.935   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.230   2.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.655   2.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.167   2.326   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.057   4.209   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.080   3.418   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.970   5.300   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.482   4.904   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      13.254   1.450   0.000  0.00  0.00           H+0
CONECT    1    9   10                                                       
CONECT    2   13                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   18   19                                                       
CONECT    7    9   11   13                                                  
CONECT    8   12   17                                                       
CONECT    9    1    7   12   25                                             
CONECT   10    1   11   14   15                                             
CONECT   11    7   10   16                                                  
CONECT   12    8    9   13                                                  
CONECT   13    2    7   12                                                  
CONECT   14   10                                                            
CONECT   15   10                                                            
CONECT   16    3    4   11                                                  
CONECT   17    5    8   18                                                  
CONECT   18    6   17                                                       
CONECT   19    6   20   21                                                  
CONECT   20   19   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   24                                                       
CONECT   24   22   23                                                       
CONECT   25    9                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0014561
HETATM    1  C1  UNL     1       3.558  -1.812   0.981  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.670  -0.783   0.336  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.869  -1.347  -0.810  1.00  0.00           C  
HETATM    4  S1  UNL     1       1.608   0.043   1.561  1.00  0.00           S  
HETATM    5  C4  UNL     1       1.986   1.763   1.109  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.835   2.537   0.506  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.339   1.767   0.227  1.00  0.00           N  
HETATM    8  C6  UNL     1      -1.604   2.200   0.647  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.731   3.266   1.273  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.830   1.409   0.363  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.477   0.247  -0.350  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.451  -0.638  -0.722  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.119  -1.783  -1.422  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.048  -2.712  -1.825  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.378  -2.467  -1.503  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.724  -1.340  -0.812  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.769  -0.425  -0.420  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.761   2.643  -0.655  1.00  0.00           C  
HETATM   19  O3  UNL     1       1.809   3.427  -1.628  1.00  0.00           O  
HETATM   20  N2  UNL     1       2.552   1.524  -0.227  1.00  0.00           N  
HETATM   21  C15 UNL     1       3.454   0.401  -0.198  1.00  0.00           C  
HETATM   22  C16 UNL     1       4.647   0.732   0.575  1.00  0.00           C  
HETATM   23  O4  UNL     1       4.770   1.880   1.057  1.00  0.00           O  
HETATM   24  O5  UNL     1       5.688  -0.151   0.827  1.00  0.00           O  
HETATM   25  H1  UNL     1       3.839  -1.450   2.002  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.430  -2.070   0.380  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.959  -2.729   1.140  1.00  0.00           H  
HETATM   28  H4  UNL     1       2.105  -2.426  -0.952  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.019  -0.781  -1.739  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.783  -1.273  -0.509  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.625   2.310   1.794  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.671   3.479   1.066  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.248   0.884  -0.290  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.312   1.153   1.336  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.518   2.019  -0.252  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.087  -1.974  -1.673  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.806  -3.606  -2.369  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.142  -3.163  -1.796  1.00  0.00           H  
HETATM   39  H15 UNL     1      -6.756  -1.146  -0.559  1.00  0.00           H  
HETATM   40  H16 UNL     1      -5.095   0.447   0.124  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.770   0.194  -1.249  1.00  0.00           H  
HETATM   42  H18 UNL     1       6.028  -0.244   1.781  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   21
CONECT    3   28   29   30
CONECT    4    5
CONECT    5    6   20   31
CONECT    6    7   18   32
CONECT    7    8   33
CONECT    8    9    9   10
CONECT   10   11   34   35
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   38
CONECT   16   17   17   39
CONECT   17   40
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41
CONECT   22   23   23   24
CONECT   24   42
END

HMDB0014561
     RDKit          3D
Penicillin V
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.5580   -1.8120    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697   -0.7835    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -1.3474   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    0.0430    1.5605 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.7633    1.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8353    2.5372    0.5061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3392    1.7669    0.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    2.2002    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314    3.2661    1.2732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8303    1.4089    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    0.2468   -0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509   -0.6382   -0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -1.7828   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -2.7121   -1.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777   -2.4673   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7240   -1.3404   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7687   -0.4253   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    2.6428   -0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    3.4266   -1.6282 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    1.5236   -0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4537    0.4011   -0.1979 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6465    0.7320    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    1.8795    1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -0.1514    0.8268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393   -1.4497    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   -2.0701    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -2.7287    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054   -2.4263   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0187   -0.7806   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -1.2734   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249    2.3098    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    3.4789    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.8836   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    1.1530    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    2.0185   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -1.9745   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8062   -3.6061   -2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1418   -3.1634   -1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7563   -1.1464   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0955    0.4473    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    0.1944   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -0.2439    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21  2  1  0
 20  5  1  0
 17 12  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  1
  6 32  1  1
  7 33  1  0
 10 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 16 39  1  0
 17 40  1  0
 21 41  1  6
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,5R,6R)-3,3-DIMETHYL-7-oxo-6-(2-phenoxyacetamido)-4-thia-1- azabicyclo(3.2.0)heptane-2-carboxylIC ACID	ChEBI
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid	ChEBI
6-Phenoxyacetamidopenicillanic acid	ChEBI
Fenospen	ChEBI
Fenoximetilpenicilina	ChEBI
Oracillin	ChEBI
Penicillin phenoxymethyl	ChEBI
Phenoxomethylpenicillin	ChEBI
Phenoxymethylenepenicillinic acid	ChEBI
Phenoxymethylpenicilline	ChEBI
Phenoxymethylpenicillinum	ChEBI
PV	ChEBI
V-Cillin	ChEBI
Phenoxymethylpenicillin	Kegg
(2S,5R,6R)-3,3-DIMETHYL-7-oxo-6-(2-phenoxyacetamido)-4-thia-1- azabicyclo(3.2.0)heptane-2-carboxylate	Generator
(2S,5R,6R)-3,3-Dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate	Generator
6-Phenoxyacetamidopenicillanate	Generator
Phenoxymethylenepenicillinate	Generator
PCV	HMDB
Fenossimetilpenicillina	HMDB
Penicillin V potassium	HMDB
Phenoximethylpenicillinum	HMDB
Phenoxymethyl penicillin	HMDB
Phenoxymethylpenicillin potassium	HMDB
Phenoxymethylpenicillinic acid	HMDB
Phenoxymethylpenicillinic acid potassium salt	HMDB
Berromycin, penicillin	HMDB
Penicillin, phenoxymethyl	HMDB
V Cillin K	HMDB
Vegacillin	HMDB
Beromycin	HMDB
V-Cillin K	HMDB
VCillin K	HMDB
Apocillin	HMDB
Beromycin, penicillin	HMDB
Fenoxymethylpenicillin	HMDB
Pen VK	HMDB
Potassium, penicillin V	HMDB
V Sodium, penicillin	HMDB
Betapen	HMDB
Penicillin beromycin	HMDB
Penicillin berromycin	HMDB
Penicillin V sodium	HMDB
Penicillin VK	HMDB
Sodium, penicillin V	HMDB
Penicillin V	ChEBI

Chemical Formula

C₁₆H₁₈N₂O₅S

Average Molecular Weight

350.39

Monoisotopic Molecular Weight

350.093642386

IUPAC Name

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

Traditional Name

penicillin V

CAS Registry Number

87-08-1

SMILES

[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

InChI Key

BPLBGHOLXOTWMN-MBNYWOFBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Penicillin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
Penam
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Beta-lactam
Tertiary carboxylic acid amide
Thiazolidine
Lactam
Carboxamide group
Secondary carboxylic acid amide
Azetidine
Azacycle
Carboxylic acid
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Dialkylthioether
Hemithioaminal
Thioether
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

penicillin (CHEBI:27446 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	120 - 128 °C	Not Available
Boiling Point	289.00 to 291.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	0.45 g/L	Not Available
LogP	1.4	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	182.658	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001285

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	1.78	ALOGPS
logP	0.76	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.94 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.77 m³·mol⁻¹	ChemAxon
Polarizability	34.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	179.196	31661259
DarkChem	[M-H]-	169.95	31661259
DeepCCS	[M-2H]-	214.185	30932474
DeepCCS	[M+Na]+	189.248	30932474
AllCCS	[M+H]+	177.5	32859911
AllCCS	[M+H-H2O]+	174.9	32859911
AllCCS	[M+NH4]+	180.0	32859911
AllCCS	[M+Na]+	180.7	32859911
AllCCS	[M-H]-	178.2	32859911
AllCCS	[M+Na-2H]-	178.1	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Penicillin V	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O	4348.8	Standard polar	33892256
Penicillin V	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O	2774.6	Standard non polar	33892256
Penicillin V	[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)COC1=CC=CC=C1)C(O)=O	2892.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Penicillin V,1TMS,isomer #1	CC1(C)S[C@@H]2[C@H](NC(=O)COC3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	2775.5	Semi standard non polar	33892256
Penicillin V,1TMS,isomer #2	CC1(C)S[C@@H]2[C@H](N(C(=O)COC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O	2722.3	Semi standard non polar	33892256
Penicillin V,2TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)COC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	2702.0	Semi standard non polar	33892256
Penicillin V,2TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)COC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	2709.5	Standard non polar	33892256
Penicillin V,2TMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)COC3=CC=CC=C3)[Si](C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C	3361.4	Standard polar	33892256
Penicillin V,1TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](NC(=O)COC3=CC=CC=C3)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3004.2	Semi standard non polar	33892256
Penicillin V,1TBDMS,isomer #2	CC1(C)S[C@@H]2[C@H](N(C(=O)COC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O	2943.1	Semi standard non polar	33892256
Penicillin V,2TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)COC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3132.9	Semi standard non polar	33892256
Penicillin V,2TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)COC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3181.7	Standard non polar	33892256
Penicillin V,2TBDMS,isomer #1	CC1(C)S[C@@H]2[C@H](N(C(=O)COC3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N2[C@H]1C(=O)O[Si](C)(C)C(C)(C)C	3548.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Penicillin V GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9322000000-4de191c98a42f568cb80	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Penicillin V GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9120000000-a1d43b6f7b36c99253c8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Penicillin V 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 - Penicillin V 10V, Positive-QTOF	splash10-03dl-2923000000-d226fb5017278afb5e95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penicillin V 20V, Positive-QTOF	splash10-03dl-3910000000-48ee65139c72804d81c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penicillin V 40V, Positive-QTOF	splash10-0a4i-9500000000-90eba449715f7273e81a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penicillin V 10V, Negative-QTOF	splash10-0a4i-0291000000-38115fcb2144512aafd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penicillin V 20V, Negative-QTOF	splash10-0a4l-4391000000-14c84175bfebc1ce80fe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penicillin V 40V, Negative-QTOF	splash10-0006-9210000000-f2936b57e120f47f39dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penicillin V 10V, Negative-QTOF	splash10-0002-1109000000-319f4d6a2a700a6ed3b9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penicillin V 20V, Negative-QTOF	splash10-0a4m-9512000000-0f48145338e3fec3b861	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penicillin V 40V, Negative-QTOF	splash10-0006-9000000000-a450a07a0a44f54cace0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penicillin V 10V, Positive-QTOF	splash10-0udi-0109000000-3f8cdfcceea1602d0a07	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penicillin V 20V, Positive-QTOF	splash10-0w2c-1933000000-090201c465f23ad0611a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Penicillin V 40V, Positive-QTOF	splash10-004i-8901000000-04830724f7ecfdc9d13f	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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 DB00417	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00417	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00417

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

6607

KEGG Compound ID

C08126

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Phenoxymethylpenicillin

METLIN ID

Not Available

PubChem Compound

6869

PDB ID

PNV

ChEBI ID

27446

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1018181

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Authors unspecified: Inadvertent use of Bicillin C-R to treat syphilis infection--Los Angeles, California, 1999-2004. MMWR Morb Mortal Wkly Rep. 2005 Mar 11;54(9):217-9. [PubMed:15758893 ]
Gruchalla RS, Pirmohamed M: Clinical practice. Antibiotic allergy. N Engl J Med. 2006 Feb 9;354(6):601-9. [PubMed:16467547 ]

Showing metabocard for Penicillin V (HMDB0014561)

MOL for HMDB0014561 (Penicillin V)

3D MOL for HMDB0014561 (Penicillin V)

3D SDF for HMDB0014561 (Penicillin V)

3D-SDF for HMDB0014561 (Penicillin V)

PDB for HMDB0014561 (Penicillin V)

3D PDB for HMDB0014561 (Penicillin V)

SMILES for HMDB0014561 (Penicillin V)

INCHI for HMDB0014561 (Penicillin V)

Structure for HMDB0014561 (Penicillin V)

3D Structure for HMDB0014561 (Penicillin V)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra