NP-MRD: Showing NP-Card for S-p-Coumarylglutathione (NP0084564)

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Record Information

Version

2.0

Created at

2022-04-29 05:16:03 UTC

Updated at

2022-04-29 05:16:03 UTC

NP-MRD ID

NP0084564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

S-p-Coumarylglutathione

Description

S-p-coumarylglutathione 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-p-Coumarylglutathione is found in Ananas comosus . Based on a literature review very few articles have been published on S-p-coumarylglutathione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207162D          

 30 30  0  0  1  0            999 V2000
    0.5849   11.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   10.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   11.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   11.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   10.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   10.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    9.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    9.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    8.6918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    8.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    7.7564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    7.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    6.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    4.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    4.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    7.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462    6.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    5.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7664    6.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3065    4.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    4.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    6.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    9.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   10.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  2  0  0  0  0
 11 19  1  6  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
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 28  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
  2 30  1  0  0  0  0
M  END

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
   -7.0307    0.1138    3.8218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214    0.6394    2.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3996   -0.5007    2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -0.3636    1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3940    0.6865    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    1.5290    2.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518    0.7098    0.6024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    0.7351   -0.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0999   -0.1385    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -0.3303    0.1772 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -1.2270   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   -1.2439   -1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -0.6341   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244   -0.5797    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0979    0.1037    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4300    0.1892    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107   -0.4123    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6718   -0.3260    0.8109 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819   -1.1018   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   -1.1786   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101    0.1607   -1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404   -0.5538   -1.7327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103    0.4020   -2.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6617   -0.1537   -3.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.1986   -4.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    0.9088   -4.6243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -0.2969   -6.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1494    1.2148    1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8025    1.6937    0.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5044    1.2605    2.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5172   -0.7480    3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3740   -0.1631    4.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387    1.4612    3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7764   -0.8118    3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0689   -1.3793    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925   -0.1541    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290   -1.3165    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    1.7794    1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    1.6584   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -1.1243    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    0.3241    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -2.3092   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -0.8704   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010   -1.7438   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -0.1259    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    0.5963    1.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280    0.7178    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0166    0.1866    1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5369   -1.5888   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1699   -1.7315   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    0.9933   -2.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -1.2601   -3.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6492    0.1681   -4.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -1.0341   -6.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7400    1.6886    2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 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
 17 18  1  0
 17 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 27  1  0
 25 26  2  0
  2 28  1  0
 28 30  1  0
 28 29  2  0
 20 14  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  7 38  1  0
  8 39  1  6
  9 40  1  0
  9 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 27 54  1  0
 30 55  1  0
M  END


  Mrv1652304292207162D          

 30 30  0  0  1  0            999 V2000
    0.5849   11.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   10.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9351   11.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453   11.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   10.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   10.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    9.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    9.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    8.6918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    8.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    7.7564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    7.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858    6.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457    5.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259    4.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1757    4.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    7.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360    6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462    6.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4162    5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    5.7296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7664    6.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3065    4.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    4.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    6.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    9.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   10.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  2  0  0  0  0
 11 19  1  6  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
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 28  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  2  0  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CCC(=O)N[C@@H](CSC\C=C\C1=CC=C(O)C=C1)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O7S/c20-14(19(28)29)7-8-16(24)22-15(18(27)21-10-17(25)26)11-30-9-1-2-12-3-5-13(23)6-4-12/h1-6,14-15,23H,7-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/b2-1+/t14-,15-/m0/s1

> <INCHI_KEY>
BMDQMTIYUGJORV-QJVFMVDXSA-N

> <FORMULA>
C19H25N3O7S

> <MOLECULAR_WEIGHT>
439.48

> <EXACT_MASS>
439.141321331

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.25557434162744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-2.5592068827980268

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7763597259369317

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.809074487620209

> <JCHEM_PKA_STRONGEST_BASIC>
9.10540913444362

> <JCHEM_POLAR_SURFACE_AREA>
179.04999999999998

> <JCHEM_REFRACTIVITY>
110.72719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       1.092  20.590   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.604  20.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.612  21.463   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.125  21.172   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.629  19.717   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.141  19.426   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.645  17.971   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.157  17.680   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       9.661  16.225   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0      11.174  15.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.678  14.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  13.314   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      11.174  11.859   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.165  10.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.182   8.949   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.661   8.076   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.157  13.605   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      13.190  14.188   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.694  12.732   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.206  12.441   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.710  10.986   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.223  10.695   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      18.231  11.859   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      17.727   9.240   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.239   8.949   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      16.718   8.076   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.686  11.568   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.620  18.553   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.108  18.844   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   12                                                            
CONECT   19   11   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   20                                                            
CONECT   29    5   30                                                       
CONECT   30   29    2                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅N₃O₇S

Average Mass

439.4800 Da

Monoisotopic Mass

439.14132 Da

IUPAC Name

(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

Traditional Name

(2S)-2-amino-4-{[(1R)-1-(carboxymethylcarbamoyl)-2-{[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

N[C@@H](CCC(=O)N[C@@H](CSC\C=C\C1=CC=C(O)C=C1)C(=O)NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C19H25N3O7S/c20-14(19(28)29)7-8-16(24)22-15(18(27)21-10-17(25)26)11-30-9-1-2-12-3-5-13(23)6-4-12/h1-6,14-15,23H,7-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/b2-1+/t14-,15-/m0/s1

InChI Key

BMDQMTIYUGJORV-QJVFMVDXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Ananas comosus	Plant	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Cysteine or derivatives
Alpha-amino acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
L-alpha-amino acid
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-acyl-amine
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Dicarboxylic acid or derivatives
Benzenoid
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxamide group
Dialkylthioether
Sulfenyl compound
Carboxylic acid
Thioether
Primary amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organosulfur compound
Primary aliphatic amine
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	-1.6	ALOGPS
logP	-2.6	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.81	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	179.05 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	110.73 m³·mol⁻¹	ChemAxon
Polarizability	45.26 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054036

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

72721516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for S-p-Coumarylglutathione (NP0084564)

MOL for NP0084564 (S-p-Coumarylglutathione)

3D MOL for NP0084564 (S-p-Coumarylglutathione)

3D SDF for NP0084564 (S-p-Coumarylglutathione)

3D-SDF for NP0084564 (S-p-Coumarylglutathione)

PDB for NP0084564 (S-p-Coumarylglutathione)

3D PDB for NP0084564 (S-p-Coumarylglutathione)

SMILES for NP0084564 (S-p-Coumarylglutathione)

INCHI for NP0084564 (S-p-Coumarylglutathione)

Structure for NP0084564 (S-p-Coumarylglutathione)

3D Structure for NP0084564 (S-p-Coumarylglutathione)