NP-MRD: Showing NP-Card for 4-Hydroxyestrone-2-S-glutathione (NP0339088)

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Record Information

Version

2.0

Created at

2024-09-11 19:37:40 UTC

Updated at

2024-09-11 19:37:40 UTC

NP-MRD ID

NP0339088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-Hydroxyestrone-2-S-glutathione

Description

4-Hydroxyestrone-2-S-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. Estrone sulfate acts as a pool of estrone which can be converted as needed to the more active estradiol. 4-Hydroxyestrone-2-S-glutathione is a very strong basic compound (based on its pKa). Its molecular formula is C18H22O2. Estrone is the least prevalent of the three hormones, estradiol being prevalent almost always in a female body, estriol being prevalent primarily during pregnancy. Estrone has a melting point of 254.5 Degrees Celsius. Estrone (also oestrone) is an estrogenic hormone secreted by the ovary.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016462D          

 41 44  0  0  1  0            999 V2000
   15.5617  -16.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -15.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0177  -15.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -14.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -10.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -10.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427  -12.3791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -11.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8927  -10.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -10.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -10.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927   -9.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -9.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -8.8068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8301   -8.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -8.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927   -8.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -7.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677  -12.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -13.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -14.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -13.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -14.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0622  -14.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1484  -15.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3947  -15.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2232  -16.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  2 40  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
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  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
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  2  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
 17 28  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END


  Mrv1652303102016462D          

 41 44  0  0  1  0            999 V2000
   15.5617  -16.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -15.2370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0177  -15.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -14.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8427  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0177  -10.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -10.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427  -12.3791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -11.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -11.6646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8927  -10.9502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -10.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -10.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927   -9.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -9.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -8.8068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8301   -8.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677   -8.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927   -8.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -7.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0677  -12.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3052  -13.0936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427  -13.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1302  -14.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677  -13.8081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6052  -13.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2552  -14.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0622  -14.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1484  -15.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3947  -15.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2232  -16.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  2 40  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
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  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
  9 36  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  2  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
 17 28  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0339088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CCC3C(CCC4=C3C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=C4O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1

> <INCHI_KEY>
UKCFCQKNUGHMIT-GEAYSQNSSA-N

> <FORMULA>
C28H37N3O9S

> <MOLECULAR_WEIGHT>
591.673

> <EXACT_MASS>
591.225050487

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
62.05870252918048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-1.17385505521978

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.313448374342548

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7319797068032097

> <JCHEM_PKA_STRONGEST_BASIC>
9.119352440040876

> <JCHEM_POLAR_SURFACE_AREA>
216.34999999999997

> <JCHEM_REFRACTIVITY>
148.69639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic 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      29.049 -29.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.573 -28.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.033 -28.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.263 -27.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.033 -25.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.573 -25.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.343 -24.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.573 -23.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.033 -23.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.263 -21.774   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      28.033 -20.440   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      25.723 -21.774   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      24.953 -20.440   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      24.953 -23.108   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      23.413 -23.108   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      22.643 -21.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.103 -21.774   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      20.333 -20.440   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      21.103 -19.107   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.643 -19.107   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.333 -17.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.793 -17.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.023 -16.439   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      16.483 -16.439   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      18.793 -15.106   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.333 -15.106   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      18.023 -13.772   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.333 -23.108   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      18.793 -23.108   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      21.103 -24.441   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      22.643 -24.441   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.413 -25.775   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.643 -27.109   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      24.953 -25.775   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      25.723 -24.441   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      27.263 -24.441   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.343 -27.109   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.849 -27.429   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.010 -28.960   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.603 -29.587   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      30.283 -31.093   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37   40                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   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   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   14   36                                                       
CONECT   36    5    9   35                                                  
CONECT   37    2    6   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40    2   39   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
3,4-Dihydroxy-1,3,5[10]-estratriene-17-one-2-S-glutathione	HMDB
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoate	Generator
(2R)-2-Amino-4-{[(1S)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-4-yl]sulphanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid	Generator

Chemical Formula

C₂₈H₃₇N₃O₉S

Average Mass

591.6730 Da

Monoisotopic Mass

591.22505 Da

IUPAC Name

(2R)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

Traditional Name

(2R)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[(15S)-5,6-dihydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-4-yl]sulfanyl}ethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

C[C@]12CCC3C(CCC4=C3C=C(SC[C@@H](NC(=O)CC[C@@H](N)C(O)=O)C(=O)NCC(O)=O)C(O)=C4O)C1CCC2=O

InChI Identifier

InChI=1S/C28H37N3O9S/c1-28-9-8-13-14(17(28)4-6-21(28)32)2-3-15-16(13)10-20(25(37)24(15)36)41-12-19(26(38)30-11-23(34)35)31-22(33)7-5-18(29)27(39)40/h10,13-14,17-19,36-37H,2-9,11-12,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,39,40)/t13?,14?,17?,18-,19-,28+/m1/s1

InChI Key

UKCFCQKNUGHMIT-GEAYSQNSSA-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 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
Estrogen-skeleton
3-hydroxysteroid
Oxosteroid
17-oxosteroid
Estrane-skeleton
4-hydroxysteroid
Hydroxysteroid
Steroid
Glutamine or derivatives
Phenanthrene
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
D-alpha-amino acid
Tetralin
Alpha-amino acid or derivatives
Aryl thioether
Thiophenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkylarylthioether
N-acyl-amine
Benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty amide
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ketone
Amino acid
Thioether
Sulfenyl compound
Carboxylic acid
Primary amine
Hydrocarbon derivative
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	-0.86	ALOGPS
logP	-1.2	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	9.12	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	216.35 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	148.7 m³·mol⁻¹	ChemAxon
Polarizability	62.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0012780

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029172

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

53481521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4-Hydroxyestrone-2-S-glutathione (NP0339088)

MOL for NP0339088 (4-Hydroxyestrone-2-S-glutathione)

3D MOL for NP0339088 (4-Hydroxyestrone-2-S-glutathione)

3D SDF for NP0339088 (4-Hydroxyestrone-2-S-glutathione)

3D-SDF for NP0339088 (4-Hydroxyestrone-2-S-glutathione)

PDB for NP0339088 (4-Hydroxyestrone-2-S-glutathione)

3D PDB for NP0339088 (4-Hydroxyestrone-2-S-glutathione)

SMILES for NP0339088 (4-Hydroxyestrone-2-S-glutathione)

INCHI for NP0339088 (4-Hydroxyestrone-2-S-glutathione)

Structure for NP0339088 (4-Hydroxyestrone-2-S-glutathione)

3D Structure for NP0339088 (4-Hydroxyestrone-2-S-glutathione)