Np mrd loader

Showing NP-Card for S-(PGA1)-glutathione (NP0339174)

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Record Information
Version2.0
Created at2024-09-11 20:06:32 UTC
Updated at2024-09-11 20:06:33 UTC
NP-MRD IDNP0339174
Secondary Accession NumbersNone
Natural Product Identification
Common NameS-(PGA1)-glutathione
DescriptionS-(PGA1)-glutathione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. S-(PGA1)-glutathione is a very strong basic compound (based on its pKa). PGA1 was observed to be able to inhibit.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339174 (S-(PGA1)-glutathione)


  Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   14.5176  -16.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9048  -15.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766  -14.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4632  -14.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6349  -13.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0214  -12.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5735  -12.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4086  -12.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239  -12.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111  -12.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4955  -11.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111  -10.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2265  -11.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5591  -10.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2265  -11.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5591  -12.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453  -13.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778  -13.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0640  -14.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967  -14.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828  -15.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154  -16.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618  -15.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016  -17.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3205  -11.4637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7330  -10.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5580  -10.7491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1444  -11.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0341  -10.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0578  -10.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6593  -11.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084  -10.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9337  -11.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5828  -10.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9099  -11.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5352  -12.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2609  -12.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5580   -9.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2726   -9.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8440   -9.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1295   -9.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4150   -9.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4150   -8.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7004   -9.9242    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  0  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 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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  1  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  6  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
Download

3D MOL for NP0339174 (S-(PGA1)-glutathione)

Download
3D SDF for NP0339174 (S-(PGA1)-glutathione)

  Mrv1652303102016492D          

 44 44  0  0  1  0            999 V2000
   14.5176  -16.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9048  -15.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766  -14.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4632  -14.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6349  -13.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0214  -12.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5735  -12.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4086  -12.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239  -12.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111  -12.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4955  -11.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0111  -10.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2265  -11.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5591  -10.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2265  -11.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5591  -12.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6453  -13.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778  -13.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0640  -14.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967  -14.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828  -15.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8154  -16.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618  -15.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9016  -17.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3205  -11.4637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7330  -10.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5580  -10.7491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1444  -11.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0341  -10.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0578  -10.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6593  -11.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3084  -10.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9337  -11.1700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5828  -10.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9099  -11.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5352  -12.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2609  -12.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5580   -9.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2726   -9.5117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8440   -9.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1295   -9.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4150   -9.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4150   -8.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7004   -9.9242    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  0  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 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 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  1  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  6  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>
NP0339174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)\C=C\[C@H]1C(CC(=O)C1CCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19?,20?,21-,22+,23+,25?/m1/s1

> <INCHI_KEY>
HXBAELAEMDXAJM-NFDDWZFFSA-N

> <FORMULA>
C30H49N3O10S

> <MOLECULAR_WEIGHT>
643.789

> <EXACT_MASS>
643.313865493

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.76483095192367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.6162300523575321

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6170844481898374

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8067859020547026

> <JCHEM_PKA_STRONGEST_BASIC>
9.311581665588415

> <JCHEM_POLAR_SURFACE_AREA>
233.41999999999996

> <JCHEM_REFRACTIVITY>
163.9215000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339174 (S-(PGA1)-glutathione)
Download
PDB for NP0339174 (S-(PGA1)-glutathione)
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      27.100 -30.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.956 -29.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.276 -27.797   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.131 -26.767   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.452 -25.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.307 -24.230   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      25.337 -23.086   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      23.163 -23.199   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.698 -23.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.554 -22.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.458 -21.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.554 -20.153   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.089 -20.629   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.844 -19.724   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      19.089 -22.169   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.844 -23.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.005 -24.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.759 -25.511   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.919 -27.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.674 -27.948   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.835 -29.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.589 -30.384   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.182 -29.757   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      14.750 -31.916   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      22.998 -21.399   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      23.768 -20.065   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.308 -20.065   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      26.403 -20.937   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      28.064 -20.049   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      28.108 -18.675   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      29.231 -20.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.442 -20.126   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.610 -20.851   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      32.821 -20.203   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      31.565 -22.224   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      32.732 -22.949   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      30.354 -22.872   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      25.308 -18.525   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      26.642 -17.755   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      23.975 -17.755   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      22.642 -18.525   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.308 -17.755   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      21.308 -16.215   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      19.974 -18.525   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   15                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   10   13   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   11   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

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3D PDB for NP0339174 (S-(PGA1)-glutathione)
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SMILES for NP0339174 (S-(PGA1)-glutathione)
CCCCCC(O)\C=C\[C@H]1C(CC(=O)C1CCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
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INCHI for NP0339174 (S-(PGA1)-glutathione)
InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19?,20?,21-,22+,23+,25?/m1/s1
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Synonyms
ValueSource
S-(Prostaglanding a1)-glutathioneHMDB
7-[(2R)-3-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoateGenerator
7-[(2R)-3-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoateGenerator
7-[(2R)-3-{[(2R)-2-{[(4S)-4-amino-4-carboxy-1-hydroxybutylidene]amino}-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl]sulphanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acidGenerator
Chemical FormulaC30H49N3O10S
Average Mass643.7890 Da
Monoisotopic Mass643.31387 Da
IUPAC Name7-[(2R)-3-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
Traditional Name7-[(2R)-3-{[(2R)-2-[(4S)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(O)\C=C\[C@H]1C(CC(=O)C1CCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C30H49N3O10S/c1-2-3-6-9-19(34)12-13-21-20(10-7-4-5-8-11-27(37)38)24(35)16-25(21)44-18-23(29(41)32-17-28(39)40)33-26(36)15-14-22(31)30(42)43/h12-13,19-23,25,34H,2-11,14-18,31H2,1H3,(H,32,41)(H,33,36)(H,37,38)(H,39,40)(H,42,43)/b13-12+/t19?,20?,21-,22+,23+,25?/m1/s1
InChI KeyHXBAELAEMDXAJM-NFDDWZFFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentOligopeptides  
Alternative Parents
Substituents
  • Alpha-oligopeptide
    • 

  • Gamma-glutamyl alpha peptide
    • 

  • Prostaglandin skeleton
    • 

  • Eicosanoid
    • 

  • Glutamine or derivatives
    • 

  • N-acyl-alpha-amino acid
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Cysteine or derivatives
    • 

  • L-alpha-amino acid
    • 

  • N-substituted-alpha-amino acid
    • 

  • Alpha-amino acid
    • 

  • Alpha-amino acid or derivatives
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Fatty amide
    • 

  • Fatty acyl
    • 

  • N-acyl-amine
    • 

  • Secondary alcohol
    • 

  • Secondary carboxylic acid amide
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Carboxamide group
    • 

  • Amino acid or derivatives
    • 

  • Amino acid
    • 

  • Dialkylthioether
    • 

  • Carboxylic acid
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Primary amine
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organosulfur compound
    • 

  • Primary aliphatic amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.94ALOGPS
logP-0.62ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)1.81ChemAxon
pKa (Strongest Basic)9.31ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area233.42 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity163.92 m³·mol⁻¹ChemAxon
Polarizability70.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013061  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029276  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53481601  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available