NP-MRD: Showing NP-Card for S-(PGJ2)-glutathione (NP0339176)

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Record Information

Version

2.0

Created at

2024-09-11 20:07:58 UTC

Updated at

2024-09-11 20:07:58 UTC

NP-MRD ID

NP0339176

Secondary Accession Numbers

None

Natural Product Identification

Common Name

S-(PGJ2)-glutathione

Description

S-(PGJ2)-glutathione, also known as GSPGJ2, belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. S-(PGJ2)-glutathione is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   10.2289  -12.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8420  -11.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6266  -12.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2398  -11.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244  -11.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6374  -11.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4221  -11.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4659  -10.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6813  -10.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5098   -9.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7561   -9.0447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0416   -9.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3272   -9.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126   -9.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126  -10.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982  -10.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982  -11.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837  -11.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692  -11.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837  -12.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423   -8.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6493   -8.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0618   -8.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8823   -8.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292   -7.6723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007   -6.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877   -6.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9592   -5.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461   -4.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5615   -5.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176   -4.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022   -3.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4738   -3.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8607   -2.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2584   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8715   -3.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4299   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899   -6.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315   -7.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469   -7.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907   -8.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -8.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  1  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END


  Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   10.2289  -12.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8420  -11.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6266  -12.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2398  -11.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244  -11.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6374  -11.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4221  -11.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4659  -10.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6813  -10.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5098   -9.3803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7561   -9.0447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0416   -9.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3272   -9.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126   -9.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126  -10.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982  -10.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982  -11.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837  -11.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692  -11.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837  -12.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423   -8.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6493   -8.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0618   -8.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8823   -8.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292   -7.6723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007   -6.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7877   -6.3132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9592   -5.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461   -4.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5615   -5.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176   -4.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3022   -3.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4738   -3.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8607   -2.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2584   -2.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8715   -3.3824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4299   -2.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031   -6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899   -6.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8315   -7.3751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469   -7.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -8.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0907   -8.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4885   -8.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  1  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 38  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C(CC1=O)SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,13-12+/t19-,20+,21+,22+,23+,25?/m0/s1

> <INCHI_KEY>
RJCPXHXLCWWGHO-APFRPCTBSA-N

> <FORMULA>
C30H47N3O10S

> <MOLECULAR_WEIGHT>
641.773

> <EXACT_MASS>
641.298215429

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.64283657948701

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-0.9789633025282368

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6095855294392707

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8067243701644595

> <JCHEM_PKA_STRONGEST_BASIC>
9.311521128747877

> <JCHEM_POLAR_SURFACE_AREA>
233.41999999999996

> <JCHEM_REFRACTIVITY>
165.03810000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      19.094 -23.138   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.238 -22.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.703 -22.584   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.848 -21.553   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.312 -22.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.456 -20.999   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.921 -21.475   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      25.136 -19.492   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.672 -19.016   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.352 -17.510   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.945 -16.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.611 -17.654   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.277 -16.883   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.944 -17.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.944 -19.194   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.610 -19.964   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.610 -21.504   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.276 -22.274   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.943 -21.504   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      15.276 -23.814   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.106 -15.352   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.612 -15.032   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.382 -16.365   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.914 -16.526   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      20.961 -14.322   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      21.281 -12.815   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.137 -11.785   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      20.457 -10.278   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      19.313  -9.248   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.848  -9.724   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.633  -7.741   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.097  -7.266   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.418  -5.759   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      20.273  -4.729   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      22.882  -5.283   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      24.027  -6.314   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      23.202  -3.777   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.672 -12.261   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.528 -11.230   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      18.352 -13.767   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      16.888 -14.243   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.567 -15.749   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.103 -16.225   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      17.712 -16.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   11   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   10   22   24                                                  
CONECT   24   23                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   27   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   88    0
END

View in JSmol

Synonyms

Value	Source
9-(S-Glutathionyl)-prostaglandin J(,2)	HMDB
GSPGJ2	HMDB
(5Z)-7-[(1R,2R)-5-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoate	Generator
(5Z)-7-[(1R,2R)-5-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoate	Generator
(5Z)-7-[(1R,2R)-5-{[(2S)-2-{[(4R)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid	Generator

Chemical Formula

C₃₀H₄₇N₃O₁₀S

Average Mass

641.7730 Da

Monoisotopic Mass

641.29822 Da

IUPAC Name

(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid

Traditional Name

(5Z)-7-[(1R,2R)-5-{[(2S)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)C(CC1=O)SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C30H47N3O10S/c1-2-3-6-9-19(34)12-13-20-21(10-7-4-5-8-11-27(37)38)25(16-24(20)35)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h4,7,12-13,19-23,25,34H,2-3,5-6,8-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b7-4-,13-12+/t19-,20+,21+,22+,23+,25?/m0/s1

InChI Key

RJCPXHXLCWWGHO-APFRPCTBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Organic disulfide
Primary carboxylic acid amide
Amino acid
Lactam
Carboxamide group
Amino acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Primary aliphatic amine
Organopnictogen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	-1.2	ALOGPS
logP	-0.98	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	9.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	233.42 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	165.04 m³·mol⁻¹	ChemAxon
Polarizability	67.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0013063

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029278

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481603

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for S-(PGJ2)-glutathione (NP0339176)

MOL for NP0339176 (S-(PGJ2)-glutathione)

3D MOL for NP0339176 (S-(PGJ2)-glutathione)

3D SDF for NP0339176 (S-(PGJ2)-glutathione)

3D-SDF for NP0339176 (S-(PGJ2)-glutathione)

PDB for NP0339176 (S-(PGJ2)-glutathione)

3D PDB for NP0339176 (S-(PGJ2)-glutathione)

SMILES for NP0339176 (S-(PGJ2)-glutathione)

INCHI for NP0339176 (S-(PGJ2)-glutathione)

Structure for NP0339176 (S-(PGJ2)-glutathione)

3D Structure for NP0339176 (S-(PGJ2)-glutathione)