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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:39:25 UTC

Update Date

2021-09-26 23:18:04 UTC

HMDB ID

HMDB0260126

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide

Description

1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-hexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboximidic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-hexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,4'r,8a'r)-1-(2-(4-(2-(2,4-dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'h,6'h-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122101392D          

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M  END

HMDB0260126
     RDKit          3D
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxo...
 67 71  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309122101392D          

 39 43  0  0  0  0            999 V2000
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   -0.4700    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    9.4407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    6.6453    0.0000 Cl  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
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  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
  5 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  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  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 33 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260126

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=C(Cl)C=C(Cl)C=C4)C=C3)C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C27H28Cl2N4O5S/c28-17-4-7-21(19(29)13-17)38-15-22(34)31-18-5-2-16(3-6-18)12-23(35)32-10-1-9-27(32)14-24-33(26(27)37)20(25(30)36)8-11-39-24/h2-7,13,20,24H,1,8-12,14-15H2,(H2,30,36)(H,31,34)

> <INCHI_KEY>
HBLHLJXFIPCEMW-UHFFFAOYSA-N

> <FORMULA>
C27H28Cl2N4O5S

> <MOLECULAR_WEIGHT>
591.5

> <EXACT_MASS>
590.1157466

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
58.5976326348008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-hexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.7825371916666666

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.722817688521719

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.572314069763028

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7088796115848113

> <JCHEM_POLAR_SURFACE_AREA>
122.04

> <JCHEM_REFRACTIVITY>
149.34889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-tetrahydro-2'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260126
     RDKit          3D
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxo...
 67 71  0  0  0  0  0  0  0  0999 V2000
   -7.6664    0.7902   -1.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8386   -0.4080   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0158   -0.6534   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6779   -1.2633   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745   -2.2930    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -1.7791    2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217   -0.1487    2.4166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423   -0.2284    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    1.1294    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    1.0364   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    2.3733   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    3.2374   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    2.2689   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    0.9582   -0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -0.1421   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -1.2423   -1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    0.0624   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.5310   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    0.1636    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.3117    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -1.4312    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -1.7097    0.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -1.9818    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -2.2228    1.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -1.9182   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943   -1.5202   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -0.3845   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276    0.5956    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585    1.7682    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8381    2.0326    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    3.5558    0.9101 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3461    1.1080   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -0.0838   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6950   -1.1557   -1.8211 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -2.1435   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -1.6678   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -0.0440   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -0.4502   -2.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -0.5652   -0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2398    0.9961   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653    1.5303   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5694   -1.8870   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680   -3.0394    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8201   -2.8556    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -2.4693    3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0867   -1.7310    2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.9543    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    1.9213    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    1.3914    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683    2.7516   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    2.2483   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    3.9945    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    3.7194   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    2.5254   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    2.2950    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    1.1820   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -0.3165   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    1.0708    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    0.2428    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -1.8746    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -3.0342   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -1.4014   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977    0.3200    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    2.5029    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4291    1.3157   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817   -3.0161   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -2.2283   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 21 35  1  0
 35 36  2  0
 10 37  1  0
 37 38  2  0
 37 39  1  0
 39  4  1  0
 39  8  1  0
 14 10  1  0
 36 18  1  0
 33 27  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 25 61  1  0
 25 62  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 35 66  1  0
 36 67  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       7.407  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.942  -0.476   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.608  -1.941   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0       1.334   2.310   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       5.942   2.016   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.407   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.466   3.481   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.497   4.625   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.960   3.801   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.484   5.265   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.978   5.586   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.502   7.050   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.532   8.195   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.039   7.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.515   6.410   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.057   9.659   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.550   9.979   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.480   8.835   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.074  11.444   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.432  11.764   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.908  13.229   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.414  13.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.890  15.014   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.860  16.158   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.353  15.838   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.877  14.373   0.000  0.00  0.00           C+0
HETATM   38 Cl   UNK     0      -3.336  17.623   0.000  0.00  0.00          Cl+0
HETATM   39 Cl   UNK     0      -4.445  12.405   0.000  0.00  0.00          Cl+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7   16                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5                                                       
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    3   17   18                                                  
CONECT   17   16    1                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   35                                                            
CONECT   39   33                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

COMPND    HMDB0260126
HETATM    1  N1  UNL     1      -7.666   0.790  -1.177  1.00  0.00           N  
HETATM    2  C1  UNL     1      -7.839  -0.408  -0.408  1.00  0.00           C  
HETATM    3  O1  UNL     1      -9.016  -0.653  -0.024  1.00  0.00           O  
HETATM    4  C2  UNL     1      -6.678  -1.263  -0.120  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.874  -2.293   0.932  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.057  -1.779   2.320  1.00  0.00           C  
HETATM    7  S1  UNL     1      -6.222  -0.149   2.417  1.00  0.00           S  
HETATM    8  C5  UNL     1      -4.842  -0.228   1.242  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.229   1.129   1.036  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.755   1.036  -0.373  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.055   2.373  -1.075  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.876   3.237  -0.705  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.815   2.269  -0.192  1.00  0.00           C  
HETATM   14  N2  UNL     1      -2.304   0.958  -0.512  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.493  -0.142  -0.962  1.00  0.00           C  
HETATM   16  O2  UNL     1      -2.069  -1.242  -1.031  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.119   0.062  -1.313  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.995  -0.531  -0.576  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.560   0.164   0.467  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.765  -0.312   1.022  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.379  -1.431   0.549  1.00  0.00           C  
HETATM   22  N3  UNL     1       4.720  -1.710   0.739  1.00  0.00           N  
HETATM   23  C17 UNL     1       6.027  -1.982   0.928  1.00  0.00           C  
HETATM   24  O3  UNL     1       6.668  -2.223   1.920  1.00  0.00           O  
HETATM   25  C18 UNL     1       6.658  -1.918  -0.461  1.00  0.00           C  
HETATM   26  O4  UNL     1       7.894  -1.520  -0.690  1.00  0.00           O  
HETATM   27  C19 UNL     1       8.550  -0.384  -0.379  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.928   0.596   0.440  1.00  0.00           C  
HETATM   29  C21 UNL     1       8.459   1.768   0.850  1.00  0.00           C  
HETATM   30  C22 UNL     1       9.838   2.033   0.367  1.00  0.00           C  
HETATM   31 CL1  UNL     1      10.493   3.556   0.910  1.00  0.00          CL  
HETATM   32  C23 UNL     1      10.346   1.108  -0.367  1.00  0.00           C  
HETATM   33  C24 UNL     1       9.828  -0.084  -0.789  1.00  0.00           C  
HETATM   34 CL2  UNL     1      10.695  -1.156  -1.821  1.00  0.00          CL  
HETATM   35  C25 UNL     1       2.774  -2.143  -0.518  1.00  0.00           C  
HETATM   36  C26 UNL     1       1.597  -1.668  -1.049  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.494  -0.044  -1.016  1.00  0.00           C  
HETATM   38  O5  UNL     1      -4.359  -0.450  -2.178  1.00  0.00           O  
HETATM   39  N4  UNL     1      -5.430  -0.565  -0.045  1.00  0.00           N  
HETATM   40  H1  UNL     1      -8.240   0.996  -2.044  1.00  0.00           H  
HETATM   41  H2  UNL     1      -6.965   1.530  -0.918  1.00  0.00           H  
HETATM   42  H3  UNL     1      -6.569  -1.887  -1.090  1.00  0.00           H  
HETATM   43  H4  UNL     1      -6.068  -3.039   0.825  1.00  0.00           H  
HETATM   44  H5  UNL     1      -7.820  -2.856   0.698  1.00  0.00           H  
HETATM   45  H6  UNL     1      -6.481  -2.469   3.006  1.00  0.00           H  
HETATM   46  H7  UNL     1      -8.087  -1.731   2.658  1.00  0.00           H  
HETATM   47  H8  UNL     1      -4.082  -0.954   1.551  1.00  0.00           H  
HETATM   48  H9  UNL     1      -5.044   1.921   1.103  1.00  0.00           H  
HETATM   49  H10 UNL     1      -3.457   1.391   1.786  1.00  0.00           H  
HETATM   50  H11 UNL     1      -4.968   2.752  -0.589  1.00  0.00           H  
HETATM   51  H12 UNL     1      -4.193   2.248  -2.148  1.00  0.00           H  
HETATM   52  H13 UNL     1      -3.110   3.994   0.074  1.00  0.00           H  
HETATM   53  H14 UNL     1      -2.435   3.719  -1.616  1.00  0.00           H  
HETATM   54  H15 UNL     1      -0.811   2.525  -0.515  1.00  0.00           H  
HETATM   55  H16 UNL     1      -1.810   2.295   0.953  1.00  0.00           H  
HETATM   56  H17 UNL     1       0.113   1.182  -1.467  1.00  0.00           H  
HETATM   57  H18 UNL     1       0.007  -0.317  -2.407  1.00  0.00           H  
HETATM   58  H19 UNL     1       1.100   1.071   0.846  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.190   0.243   1.841  1.00  0.00           H  
HETATM   60  H21 UNL     1       4.455  -1.875   2.101  1.00  0.00           H  
HETATM   61  H22 UNL     1       6.580  -3.034  -0.799  1.00  0.00           H  
HETATM   62  H23 UNL     1       5.898  -1.401  -1.172  1.00  0.00           H  
HETATM   63  H24 UNL     1       6.898   0.320   0.712  1.00  0.00           H  
HETATM   64  H25 UNL     1       8.046   2.503   1.453  1.00  0.00           H  
HETATM   65  H26 UNL     1      11.429   1.316  -0.761  1.00  0.00           H  
HETATM   66  H27 UNL     1       3.282  -3.016  -0.863  1.00  0.00           H  
HETATM   67  H28 UNL     1       1.164  -2.228  -1.888  1.00  0.00           H  
CONECT    1    2   40   41
CONECT    2    3    3    4
CONECT    4    5   39   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8
CONECT    8    9   39   47
CONECT    9   10   48   49
CONECT   10   11   14   37
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   56   57
CONECT   18   19   19   36
CONECT   19   20   58
CONECT   20   21   21   59
CONECT   21   22   35
CONECT   22   23   60
CONECT   23   24   24   25
CONECT   25   26   61   62
CONECT   26   27
CONECT   27   28   28   33
CONECT   28   29   63
CONECT   29   30   30   64
CONECT   30   31   32
CONECT   32   33   33   65
CONECT   33   34
CONECT   35   36   36   66
CONECT   36   67
CONECT   37   38   38   39
END

HMDB0260126
     RDKit          3D
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxo...
 67 71  0  0  0  0  0  0  0  0999 V2000
   -7.6664    0.7902   -1.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8386   -0.4080   -0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0158   -0.6534   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6779   -1.2633   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8745   -2.2930    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -1.7791    2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2217   -0.1487    2.4166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423   -0.2284    1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    1.1294    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7555    1.0364   -0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0554    2.3733   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    3.2374   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    2.2689   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    0.9582   -0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -0.1421   -0.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -1.2423   -1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    0.0624   -1.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9954   -0.5310   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    0.1636    0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653   -0.3117    1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3788   -1.4312    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -1.7097    0.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -1.9818    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -2.2228    1.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583   -1.9182   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943   -1.5202   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5500   -0.3845   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276    0.5956    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585    1.7682    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8381    2.0326    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4928    3.5558    0.9101 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3461    1.1080   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -0.0838   -0.7894 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6950   -1.1557   -1.8211 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -2.1435   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -1.6678   -1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -0.0440   -1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -0.4502   -2.1782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -0.5652   -0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2398    0.9961   -2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9653    1.5303   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5694   -1.8870   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0680   -3.0394    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8201   -2.8556    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -2.4693    3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0867   -1.7310    2.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.9543    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0436    1.9213    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    1.3914    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9683    2.7516   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    2.2483   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    3.9945    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    3.7194   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113    2.5254   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104    2.2950    0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    1.1820   -1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0068   -0.3165   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    1.0708    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    0.2428    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -1.8746    2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5804   -3.0342   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   -1.4014   -1.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8977    0.3200    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463    2.5029    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4291    1.3157   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817   -3.0161   -0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -2.2283   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 21 35  1  0
 35 36  2  0
 10 37  1  0
 37 38  2  0
 37 39  1  0
 39  4  1  0
 39  8  1  0
 14 10  1  0
 36 18  1  0
 33 27  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 17 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 25 61  1  0
 25 62  1  0
 28 63  1  0
 29 64  1  0
 32 65  1  0
 35 66  1  0
 36 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-hexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboximidate	Generator

Chemical Formula

C₂₇H₂₈Cl₂N₄O₅S

Average Molecular Weight

591.5

Monoisotopic Molecular Weight

590.1157466

IUPAC Name

1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-hexahydrospiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide

Traditional Name

1-(2-{4-[2-(2,4-dichlorophenoxy)acetamido]phenyl}acetyl)-6'-oxo-tetrahydro-2'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=C(Cl)C=C(Cl)C=C4)C=C3)C(=O)N12

InChI Identifier

InChI=1S/C27H28Cl2N4O5S/c28-17-4-7-21(19(29)13-17)38-15-22(34)31-18-5-2-16(3-6-18)12-23(35)32-10-1-9-27(32)14-24-33(26(27)37)20(25(30)36)8-11-39-24/h2-7,13,20,24H,1,8-12,14-15H2,(H2,30,36)(H,31,34)

InChI Key

HBLHLJXFIPCEMW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Alpha-amino acid amide
Phenylacetamide
Alpha-amino acid or derivatives
Anilide
Diazaspirononane
Phenoxy compound
N-arylamide
Phenol ether
N-acylpyrrolidine
1,3-dichlorobenzene
Halobenzene
Chlorobenzene
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
1,3-thiazinane
2-pyrrolidone
Pyrrolidone
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Dialkylthioether
Hemithioaminal
Thioether
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.15	ALOGPS
logP	2.78	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	149.35 m³·mol⁻¹	ChemAxon
Polarizability	58.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	221.061	32859911
AllCCS	[M+H-H2O]+	220.142	32859911
AllCCS	[M+Na]+	222.099	32859911
AllCCS	[M+NH4]+	221.873	32859911
AllCCS	[M-H]-	209.612	32859911
AllCCS	[M+Na-2H]-	211.332	32859911
AllCCS	[M+HCOO]-	213.354	32859911
DeepCCS	[M-2H]-	252.775	30932474
DeepCCS	[M+Na]+	228.2	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide	NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=C(Cl)C=C(Cl)C=C4)C=C3)C(=O)N12	6196.2	Standard polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide	NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=C(Cl)C=C(Cl)C=C4)C=C3)C(=O)N12	4548.5	Standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide	NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=C(Cl)C=C(Cl)C=C4)C=C3)C(=O)N12	5431.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21	5034.9	Semi standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21	4534.3	Standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21	6498.5	Standard polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C1	4946.0	Semi standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C1	4418.0	Standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TMS,isomer #2	C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C1	6745.3	Standard polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C	5068.3	Semi standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C	4591.3	Standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C	6261.5	Standard polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C)C=C3)C(=O)N21	4846.0	Semi standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C)C=C3)C(=O)N21	4429.4	Standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C)C=C3)C(=O)N21	6122.2	Standard polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N2C3=O)C=C1	4898.5	Semi standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N2C3=O)C=C1	4498.6	Standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)N2C3=O)C=C1	5841.4	Standard polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21	5310.1	Semi standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21	4750.4	Standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21	6493.0	Standard polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C1	5210.1	Semi standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C1	4639.6	Standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)COC1=CC=C(Cl)C=C1Cl)C1=CC=C(CC(=O)N2CCCC23CC2SCCC(C(N)=O)N2C3=O)C=C1	6739.7	Standard polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C(C)(C)C	5448.3	Semi standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C(C)(C)C	4966.6	Standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(NC(=O)COC4=CC=C(Cl)C=C4Cl)C=C3)C(=O)N21)[Si](C)(C)C(C)(C)C	6212.9	Standard polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C(C)(C)C)C=C3)C(=O)N21	5282.7	Semi standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C(C)(C)C)C=C3)C(=O)N21	4825.2	Standard non polar	33892256
(2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCSC2CC3(CCCN3C(=O)CC3=CC=C(N(C(=O)COC4=CC=C(Cl)C=C4Cl)[Si](C)(C)C(C)(C)C)C=C3)C(=O)N21	6112.1	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30922933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73049151

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide (HMDB0260126)

MOL for HMDB0260126 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

3D MOL for HMDB0260126 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

3D SDF for HMDB0260126 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

3D-SDF for HMDB0260126 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

PDB for HMDB0260126 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

3D PDB for HMDB0260126 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

SMILES for HMDB0260126 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

INCHI for HMDB0260126 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

Structure for HMDB0260126 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

3D Structure for HMDB0260126 ((2R,4'R,8a'R)-1-(2-(4-(2-(2,4-Dichlorophenoxy)acetamido)phenyl)acetyl)-6'-oxotetrahydro-2'H,6'H-spiro[pyrrolidine-2,7'-pyrrolo[2,1-b][1,3]thiazine]-4'-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized