NP-MRD: Showing NP-Card for Penicillin V (NP0136936)

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Record Information

Version

2.0

Created at

2022-05-30 16:28:56 UTC

Updated at

2022-05-30 16:28:56 UTC

NP-MRD ID

NP0136936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penicillin V

Description

Penicillin V, also known as V-cillin or fenospen, 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. Penicillin V is an extremely weak basic (essentially neutral) compound (based on its pKa). Penicillin V is found in Sarocladium strictum. Penicillin V was first documented in 1957 (PMID: 13377278). A penicillin compound having a 6beta-(phenoxyacetyl)amino side-chain.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.1244    1.8776   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.7526    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663    1.2860    1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6363   -0.4206    1.2233 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0442   -1.8629    0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8969   -2.3913   -0.6527 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3043   -1.6603   -0.4508 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010   -2.3285   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -3.5774   -0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656   -1.5858    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -0.1984   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.6587    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    0.1583    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    0.9700    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8504    2.3219    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217    2.8635    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190    2.0232   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463   -1.9644   -1.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -2.2444   -3.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633   -1.1316   -0.9884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -0.1251   -0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7215   -0.7489   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245   -1.9996   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8190   -0.0603    0.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    1.5696   -0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    2.7628    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    2.2223   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    1.8254    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    0.4084    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    1.9749    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -2.6008    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -3.4815   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149   -0.6273   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739   -1.9403   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -1.7847    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -0.9264    0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9366    0.5503    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6959    2.9905    0.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441    3.9221   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    2.4364   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7718    0.5055   -1.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493   -0.4193    1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  1  0
  2 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18  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
 21 22  1  0
 22 24  1  0
 22 23  2  0
 20  5  1  0
 17 12  1  0
  6  5  1  0
  5 31  1  1
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
 21 41  1  6
  6 32  1  6
  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
 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>
NP0136936

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

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
PCV	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
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 Mass

350.3900 Da

Monoisotopic Mass

350.09364 Da

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

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acremonium strictum	LOTUS Database	35616633

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 )

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0014561

DrugBank ID

DB00417

Phenol Explorer Compound ID

Not Available

FoodDB 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

Good Scents ID

Not Available

References

General References

ALVAREZ-PAGAN M, CONWAY GF, REES DC: Observations on the clinical use of V-cillin in pediatric practice. J Pediatr. 1957 Jan;50(1):39-43. doi: 10.1016/s0022-3476(57)80008-0. [PubMed:13377278 ]

Showing NP-Card for Penicillin V (NP0136936)

MOL for NP0136936 (Penicillin V)

3D MOL for NP0136936 (Penicillin V)

3D SDF for NP0136936 (Penicillin V)

3D-SDF for NP0136936 (Penicillin V)

PDB for NP0136936 (Penicillin V)

3D PDB for NP0136936 (Penicillin V)

SMILES for NP0136936 (Penicillin V)

INCHI for NP0136936 (Penicillin V)

Structure for NP0136936 (Penicillin V)

3D Structure for NP0136936 (Penicillin V)