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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:30:29 UTC

Update Date

2021-09-26 23:13:55 UTC

HMDB ID

HMDB0257503

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Satavaptan

Description

Satavaptan belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review a significant number of articles have been published on Satavaptan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Satavaptan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Satavaptan 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

  Mrv1652309112120302D          

 45 49  0  0  0  0            999 V2000
    2.5323   -1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    0.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    2.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    2.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891    0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4543    2.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -1.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9454   -3.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7107   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4318    3.4425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4639    6.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    7.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    8.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    4.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1048    5.3827    0.0000 C   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  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  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 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
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 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
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 22 27  1  0  0  0  0
 10 28  1  0  0  0  0
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 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0257503
     RDKit          3D
Satavaptan
 90 94  0  0  0  0  0  0  0  0999 V2000
   -0.3254    8.3055    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    7.6548   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    6.4443   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    5.3435   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    5.3807    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.2670    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595    3.0968    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    3.0733    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    4.1926   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    1.7039    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.9237    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.6280    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    0.2279    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3326   -3.9770   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622   -5.2522   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6686    0.9678    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.2335    1.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4782    2.6609    3.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9123    0.4168    1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.8392    2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.6488    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6292   -2.0160   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4616   -5.2707    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3484    0.0464   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753    0.8324    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546    2.0894    0.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    2.5900   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112120302D          

 45 49  0  0  0  0            999 V2000
    2.5323   -1.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -0.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3309    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    1.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    2.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1988    3.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351    3.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0718    8.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    7.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1048    5.3827    0.0000 C   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
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 31 36  1  0  0  0  0
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 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257503

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=CC2=C(C=C1)N(C(=O)C21CCC(CC1)OCCN1CCOCC1)S(=O)(=O)C1=C(OC)C=C(C=C1)C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)

> <INCHI_KEY>
QKXJWFOKVQWEDZ-UHFFFAOYSA-N

> <FORMULA>
C33H45N3O8S

> <MOLECULAR_WEIGHT>
643.8

> <EXACT_MASS>
643.292736595

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.31120034250144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butyl-4-({5'-ethoxy-4-[2-(morpholin-4-yl)ethoxy]-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-1'-yl}sulfonyl)-3-methoxybenzamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.505887560333334

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.836953190080475

> <JCHEM_PKA_STRONGEST_BASIC>
6.775912975609836

> <JCHEM_POLAR_SURFACE_AREA>
123.71

> <JCHEM_REFRACTIVITY>
171.16629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
satavaptan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257503
     RDKit          3D
Satavaptan
 90 94  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.727  -2.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.191  -0.894   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.672  -0.637   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.136   0.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.618   1.064   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.081   2.508   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.063   3.694   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.582   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.118   1.993   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.239   4.994   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.253   4.612   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.439   5.594   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.350   3.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.286   1.536   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.587   0.712   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.951   1.426   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.015   2.964   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.715   3.789   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.252   0.601   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.188  -0.938   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.823  -1.652   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.759  -3.190   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.395  -3.904   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.331  -5.443   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.631  -6.268   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.996  -5.554   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.060  -4.015   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0       0.806   6.426   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0       2.238   5.859   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.626   6.993   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.374   7.858   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.417   9.065   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.985  10.497   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.508  10.721   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.464   9.514   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.897   8.082   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.076  12.153   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.120  13.360   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       4.599  12.377   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       5.167  13.809   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.734  15.241   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.598  13.241   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.735  14.376   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.106   8.841   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.062  10.048   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11   28                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14   18                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   10   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   36                                                  
CONECT   32   31   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40                                                            
CONECT   44   32   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0257503
HETATM    1  C1  UNL     1      -0.325   8.305   0.581  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.520   7.655  -0.752  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.203   6.444  -0.738  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.717   5.343  -0.066  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.486   5.381   0.617  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.937   4.267   1.276  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.159   3.097   1.244  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.023   3.073   0.569  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.487   4.193  -0.100  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.631   1.704   0.713  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.889   1.924   1.515  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.627   0.628   1.647  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.048   0.228   0.226  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.888  -0.862   0.222  1.00  0.00           O  
HETATM   15  C13 UNL     1      -6.134  -0.549  -0.261  1.00  0.00           C  
HETATM   16  C14 UNL     1      -7.021  -1.758  -0.240  1.00  0.00           C  
HETATM   17  N1  UNL     1      -6.509  -2.794  -1.051  1.00  0.00           N  
HETATM   18  C15 UNL     1      -7.333  -3.977  -1.096  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.662  -5.252  -0.755  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.340  -5.365  -1.096  1.00  0.00           O  
HETATM   21  C17 UNL     1      -4.863  -4.315  -1.858  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.118  -3.048  -1.044  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.784  -0.075  -0.517  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.879   1.099  -0.647  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.669   0.968   1.513  1.00  0.00           C  
HETATM   26  O4  UNL     1      -0.682  -0.233   1.915  1.00  0.00           O  
HETATM   27  N2  UNL     1       0.411   1.825   1.838  1.00  0.00           N  
HETATM   28  S1  UNL     1       1.810   1.424   2.790  1.00  0.00           S  
HETATM   29  O5  UNL     1       2.478   2.661   3.305  1.00  0.00           O  
HETATM   30  O6  UNL     1       1.385   0.647   4.028  1.00  0.00           O  
HETATM   31  C22 UNL     1       2.912   0.417   1.888  1.00  0.00           C  
HETATM   32  C23 UNL     1       3.271  -0.839   2.321  1.00  0.00           C  
HETATM   33  C24 UNL     1       4.150  -1.649   1.610  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.700  -1.227   0.439  1.00  0.00           C  
HETATM   35  C26 UNL     1       5.629  -2.016  -0.359  1.00  0.00           C  
HETATM   36  O7  UNL     1       6.008  -1.617  -1.505  1.00  0.00           O  
HETATM   37  N3  UNL     1       6.128  -3.239   0.124  1.00  0.00           N  
HETATM   38  C27 UNL     1       7.051  -4.010  -0.687  1.00  0.00           C  
HETATM   39  C28 UNL     1       8.307  -3.222  -0.990  1.00  0.00           C  
HETATM   40  C29 UNL     1       6.390  -4.383  -1.989  1.00  0.00           C  
HETATM   41  C30 UNL     1       7.462  -5.271   0.021  1.00  0.00           C  
HETATM   42  C31 UNL     1       4.348   0.046  -0.019  1.00  0.00           C  
HETATM   43  C32 UNL     1       3.475   0.832   0.701  1.00  0.00           C  
HETATM   44  O8  UNL     1       3.155   2.089   0.209  1.00  0.00           O  
HETATM   45  C33 UNL     1       3.690   2.590  -1.001  1.00  0.00           C  
HETATM   46  H1  UNL     1       0.724   8.590   0.709  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.616   7.659   1.431  1.00  0.00           H  
HETATM   48  H3  UNL     1      -0.916   9.261   0.670  1.00  0.00           H  
HETATM   49  H4  UNL     1      -1.080   8.348  -1.423  1.00  0.00           H  
HETATM   50  H5  UNL     1       0.498   7.471  -1.198  1.00  0.00           H  
HETATM   51  H6  UNL     1       1.114   6.252   0.659  1.00  0.00           H  
HETATM   52  H7  UNL     1       1.867   4.296   1.803  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.428   4.118  -0.617  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.553   2.244   2.533  1.00  0.00           H  
HETATM   55  H10 UNL     1      -3.520   2.713   1.032  1.00  0.00           H  
HETATM   56  H11 UNL     1      -4.533   0.753   2.285  1.00  0.00           H  
HETATM   57  H12 UNL     1      -2.985  -0.115   2.119  1.00  0.00           H  
HETATM   58  H13 UNL     1      -4.603   1.112  -0.181  1.00  0.00           H  
HETATM   59  H14 UNL     1      -5.981  -0.260  -1.343  1.00  0.00           H  
HETATM   60  H15 UNL     1      -6.613   0.295   0.281  1.00  0.00           H  
HETATM   61  H16 UNL     1      -7.138  -2.059   0.829  1.00  0.00           H  
HETATM   62  H17 UNL     1      -8.044  -1.468  -0.583  1.00  0.00           H  
HETATM   63  H18 UNL     1      -7.818  -3.999  -2.093  1.00  0.00           H  
HETATM   64  H19 UNL     1      -8.163  -3.812  -0.357  1.00  0.00           H  
HETATM   65  H20 UNL     1      -7.204  -6.072  -1.317  1.00  0.00           H  
HETATM   66  H21 UNL     1      -6.804  -5.536   0.322  1.00  0.00           H  
HETATM   67  H22 UNL     1      -5.402  -4.196  -2.805  1.00  0.00           H  
HETATM   68  H23 UNL     1      -3.776  -4.427  -1.964  1.00  0.00           H  
HETATM   69  H24 UNL     1      -4.652  -3.129  -0.039  1.00  0.00           H  
HETATM   70  H25 UNL     1      -4.581  -2.248  -1.592  1.00  0.00           H  
HETATM   71  H26 UNL     1      -2.286  -0.913   0.026  1.00  0.00           H  
HETATM   72  H27 UNL     1      -3.088  -0.396  -1.547  1.00  0.00           H  
HETATM   73  H28 UNL     1      -0.897   0.749  -1.024  1.00  0.00           H  
HETATM   74  H29 UNL     1      -2.358   1.865  -1.272  1.00  0.00           H  
HETATM   75  H30 UNL     1       2.857  -1.201   3.237  1.00  0.00           H  
HETATM   76  H31 UNL     1       4.407  -2.639   1.989  1.00  0.00           H  
HETATM   77  H32 UNL     1       5.864  -3.615   1.043  1.00  0.00           H  
HETATM   78  H33 UNL     1       8.505  -2.470  -0.179  1.00  0.00           H  
HETATM   79  H34 UNL     1       8.198  -2.636  -1.918  1.00  0.00           H  
HETATM   80  H35 UNL     1       9.194  -3.877  -1.123  1.00  0.00           H  
HETATM   81  H36 UNL     1       6.943  -5.252  -2.422  1.00  0.00           H  
HETATM   82  H37 UNL     1       6.475  -3.556  -2.723  1.00  0.00           H  
HETATM   83  H38 UNL     1       5.365  -4.688  -1.778  1.00  0.00           H  
HETATM   84  H39 UNL     1       7.995  -5.000   0.968  1.00  0.00           H  
HETATM   85  H40 UNL     1       6.618  -5.927   0.277  1.00  0.00           H  
HETATM   86  H41 UNL     1       8.164  -5.810  -0.669  1.00  0.00           H  
HETATM   87  H42 UNL     1       4.787   0.373  -0.945  1.00  0.00           H  
HETATM   88  H43 UNL     1       3.523   1.814  -1.774  1.00  0.00           H  
HETATM   89  H44 UNL     1       4.778   2.704  -0.890  1.00  0.00           H  
HETATM   90  H45 UNL     1       3.173   3.542  -1.245  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4
CONECT    4    5    5    9
CONECT    5    6   51
CONECT    6    7    7   52
CONECT    7    8   27
CONECT    8    9    9   10
CONECT    9   53
CONECT   10   11   24   25
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   23   58
CONECT   14   15
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   22
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21
CONECT   21   22   67   68
CONECT   22   69   70
CONECT   23   24   71   72
CONECT   24   73   74
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29   29   30   30
CONECT   28   31
CONECT   31   32   32   43
CONECT   32   33   75
CONECT   33   34   34   76
CONECT   34   35   42
CONECT   35   36   36   37
CONECT   37   38   77
CONECT   38   39   40   41
CONECT   39   78   79   80
CONECT   40   81   82   83
CONECT   41   84   85   86
CONECT   42   43   43   87
CONECT   43   44
CONECT   44   45
CONECT   45   88   89   90
END

HMDB0257503
     RDKit          3D
Satavaptan
 90 94  0  0  0  0  0  0  0  0999 V2000
   -0.3254    8.3055    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197    7.6548   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    6.4443   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169    5.3435   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    5.3807    0.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.2670    1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595    3.0968    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225    3.0733    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4875    4.1926   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313    1.7039    0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    1.9237    1.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.6280    1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    0.2279    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8882   -0.8617    0.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1341   -0.5486   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0209   -1.7579   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5086   -2.7943   -1.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3326   -3.9770   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622   -5.2522   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3404   -5.3654   -1.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626   -4.3150   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1180   -3.0475   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7836   -0.0745   -0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788    1.0992   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.9678    1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -0.2335    1.9155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    1.8255    1.8376 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    1.4244    2.7898 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.4782    2.6609    3.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    0.6474    4.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    0.4168    1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2711   -0.8392    2.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1496   -1.6488    1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -1.2275    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292   -2.0160   -0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -1.6165   -1.5052 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284   -3.2386    0.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511   -4.0101   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074   -3.2220   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895   -4.3830   -1.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4616   -5.2707    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Tert-butyl-4-({5'-ethoxy-4-[2-(morpholin-4-yl)ethoxy]-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-1'-yl}sulfonyl)-3-methoxybenzene-1-carboximidate	HMDB
N-Tert-butyl-4-({5'-ethoxy-4-[2-(morpholin-4-yl)ethoxy]-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-1'-yl}sulphonyl)-3-methoxybenzene-1-carboximidate	HMDB
N-Tert-butyl-4-({5'-ethoxy-4-[2-(morpholin-4-yl)ethoxy]-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-1'-yl}sulphonyl)-3-methoxybenzene-1-carboximidic acid	HMDB
1-(4-(N-Tert-butylcarbamoyl)-2-methoxybenzenesulfonyl)-5-ethoxy-3-spiro(4-(2-morpholinoethoxy)cyclohexane)indoline-2-one, phosphate monohydrate cis-isomer	HMDB
1-(4-(N-Tert-butylcarbamoyl)-2-methoxybenzenesulfonyl)-5-ethoxy-3-spiro-(4-(2-morpholinoethoxy)cyclohexane)indol-2-one fumarate	HMDB

Chemical Formula

C₃₃H₄₅N₃O₈S

Average Molecular Weight

643.8

Monoisotopic Molecular Weight

643.292736595

IUPAC Name

N-tert-butyl-4-({5'-ethoxy-4-[2-(morpholin-4-yl)ethoxy]-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-indole]-1'-yl}sulfonyl)-3-methoxybenzamide

Traditional Name

satavaptan

CAS Registry Number

Not Available

SMILES

CCOC1=CC2=C(C=C1)N(C(=O)C21CCC(CC1)OCCN1CCOCC1)S(=O)(=O)C1=C(OC)C=C(C=C1)C(=O)NC(C)(C)C

InChI Identifier

InChI=1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)

InChI Key

QKXJWFOKVQWEDZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzamide
Benzenesulfonyl group
Benzoic acid or derivatives
Indole or derivatives
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
Morpholine
Oxazinane
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Secondary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Oxacycle
Azacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Amine
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organosulfur compound
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)

Source

Exogenous

Exogenous (HMDB: HMDB0257503)

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	3.6	ALOGPS
logP	3.51	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	6.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	123.71 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.17 m³·mol⁻¹	ChemAxon
Polarizability	70.31 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
DeepCCS	[M-2H]-	276.187	30932474
DeepCCS	[M+Na]+	250.437	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Satavaptan	CCOC1=CC2=C(C=C1)N(C(=O)C21CCC(CC1)OCCN1CCOCC1)S(=O)(=O)C1=C(OC)C=C(C=C1)C(=O)NC(C)(C)C	6266.1	Standard polar	33892256
Satavaptan	CCOC1=CC2=C(C=C1)N(C(=O)C21CCC(CC1)OCCN1CCOCC1)S(=O)(=O)C1=C(OC)C=C(C=C1)C(=O)NC(C)(C)C	4164.1	Standard non polar	33892256
Satavaptan	CCOC1=CC2=C(C=C1)N(C(=O)C21CCC(CC1)OCCN1CCOCC1)S(=O)(=O)C1=C(OC)C=C(C=C1)C(=O)NC(C)(C)C	4823.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Satavaptan,1TMS,isomer #1	CCOC1=CC=C2C(=C1)C1(CCC(OCCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)C1=CC=C(C(=O)N(C(C)(C)C)[Si](C)(C)C)C=C1OC	4733.0	Semi standard non polar	33892256
Satavaptan,1TMS,isomer #1	CCOC1=CC=C2C(=C1)C1(CCC(OCCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)C1=CC=C(C(=O)N(C(C)(C)C)[Si](C)(C)C)C=C1OC	4835.2	Standard non polar	33892256
Satavaptan,1TMS,isomer #1	CCOC1=CC=C2C(=C1)C1(CCC(OCCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)C1=CC=C(C(=O)N(C(C)(C)C)[Si](C)(C)C)C=C1OC	6199.6	Standard polar	33892256
Satavaptan,1TBDMS,isomer #1	CCOC1=CC=C2C(=C1)C1(CCC(OCCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)C1=CC=C(C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	4924.3	Semi standard non polar	33892256
Satavaptan,1TBDMS,isomer #1	CCOC1=CC=C2C(=C1)C1(CCC(OCCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)C1=CC=C(C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	5059.6	Standard non polar	33892256
Satavaptan,1TBDMS,isomer #1	CCOC1=CC=C2C(=C1)C1(CCC(OCCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)C1=CC=C(C(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	6164.0	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

139312

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Satavaptan

METLIN ID

Not Available

PubChem Compound

158348

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 Satavaptan (HMDB0257503)

MOL for HMDB0257503 (Satavaptan)

3D MOL for HMDB0257503 (Satavaptan)

3D SDF for HMDB0257503 (Satavaptan)

3D-SDF for HMDB0257503 (Satavaptan)

PDB for HMDB0257503 (Satavaptan)

3D PDB for HMDB0257503 (Satavaptan)

SMILES for HMDB0257503 (Satavaptan)

INCHI for HMDB0257503 (Satavaptan)

Structure for HMDB0257503 (Satavaptan)

3D Structure for HMDB0257503 (Satavaptan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized