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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:40:57 UTC

Update Date

2021-09-26 23:14:09 UTC

HMDB ID

HMDB0257652

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide

Description

(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-(benzenesulfonamido)-n-[(1s)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide 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


  Mrv1652309112120412D          

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M  END

HMDB0257652
     RDKit          3D
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclo...
 66 68  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112120412D          

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M  END
> <DATABASE_ID>
HMDB0257652

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(NS(=O)(=O)C1=CC=CC=C1)C(=O)NC(C(C)C)C(O)C1=C(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32N2O5S/c1-16(2)15-20(28-34(32,33)19-13-9-6-10-14-19)26(31)27-23(17(3)4)25(30)22-21(24(22)29)18-11-7-5-8-12-18/h5-14,16-17,20,23,25,28,30H,15H2,1-4H3,(H,27,31)

> <INCHI_KEY>
AHGUSCIGPLCZRU-UHFFFAOYSA-N

> <FORMULA>
C26H32N2O5S

> <MOLECULAR_WEIGHT>
484.61

> <EXACT_MASS>
484.203193312

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.47361468531794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-benzenesulfonamido-N-[1-hydroxy-3-methyl-1-(3-oxo-2-phenylcycloprop-1-en-1-yl)butan-2-yl]-4-methylpentanamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
4.007780216666667

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1524614588443

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.145885794418831

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9087660300899683

> <JCHEM_POLAR_SURFACE_AREA>
112.57

> <JCHEM_REFRACTIVITY>
131.29749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzenesulfonamido-N-[1-hydroxy-3-methyl-1-(3-oxo-2-phenylcycloprop-1-en-1-yl)butan-2-yl]-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257652
     RDKit          3D
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclo...
 66 68  0  0  0  0  0  0  0  0999 V2000
   -3.3101    1.0215    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.6370    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    1.2652    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    1.5839    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    0.1187    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -0.0307   -1.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    0.1561   -2.0751 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7235    1.6305   -2.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -0.2797   -3.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322   -0.7576   -1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226   -0.1503   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687   -0.8639   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1325   -2.1753   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0785   -2.7724   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -2.0475   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -0.6035    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -1.7269    0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    0.1152   -0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    0.2153   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    0.5656   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -0.4518   -2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.4211   -1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.6463    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -0.3600    2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -0.6673    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -0.7329    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -0.5533    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    0.4545    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062    0.6778    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266   -0.0920    1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228   -1.0960    2.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -1.3433    1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -1.0325   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.3726   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -0.0279    3.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    1.6349    3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099    1.1102    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    2.7573    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    0.1740    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    1.8004    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.6007    3.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    2.1444    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    2.0985    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -0.1603    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -0.6725   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    0.8609   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8172   -0.4339   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0244   -2.7207   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1854   -3.7773   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1074   -2.6187   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    1.0487   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.2665    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    1.3622   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -1.4869   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -0.5029   -2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998   -0.0850   -3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    2.4865   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    1.5771   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.0910   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -1.7427    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    0.4360    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194    1.1188   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9355    1.4882    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8147    0.1266    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4339   -1.7282    3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432   -2.1570    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 26 33  1  0
 33 34  2  0
 15 10  1  0
 33 25  1  0
 32 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
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       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.542  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.772  -9.034   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.772 -10.574   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.876  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.876  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.209  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.543  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.543  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.209  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM   26  S   UNK     0      -1.334  -6.930   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0      -0.564  -5.596   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.104  -8.264   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   24                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   14   17                                                  
CONECT   17   16                                                            
CONECT   18   15   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   13                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0257652
HETATM    1  C1  UNL     1      -3.310   1.021   2.814  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.147   1.637   2.024  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.820   1.265   2.544  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.407   1.584   0.539  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.592   0.119   0.049  1.00  0.00           C  
HETATM    6  N1  UNL     1      -2.944  -0.031  -1.279  1.00  0.00           N  
HETATM    7  S1  UNL     1      -4.340   0.156  -2.075  1.00  0.00           S  
HETATM    8  O1  UNL     1      -4.723   1.630  -2.349  1.00  0.00           O  
HETATM    9  O2  UNL     1      -4.034  -0.280  -3.572  1.00  0.00           O  
HETATM   10  C6  UNL     1      -5.732  -0.758  -1.689  1.00  0.00           C  
HETATM   11  C7  UNL     1      -6.823  -0.150  -1.008  1.00  0.00           C  
HETATM   12  C8  UNL     1      -7.969  -0.864  -0.787  1.00  0.00           C  
HETATM   13  C9  UNL     1      -8.133  -2.175  -1.200  1.00  0.00           C  
HETATM   14  C10 UNL     1      -7.079  -2.772  -1.858  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.900  -2.048  -2.085  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.263  -0.603   0.306  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.165  -1.727   0.798  1.00  0.00           O  
HETATM   18  N2  UNL     1      -0.107   0.115  -0.086  1.00  0.00           N  
HETATM   19  C13 UNL     1       1.266   0.215  -0.171  1.00  0.00           C  
HETATM   20  C14 UNL     1       1.696   0.566  -1.551  1.00  0.00           C  
HETATM   21  C15 UNL     1       1.406  -0.452  -2.617  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.894   1.421  -1.714  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.141  -0.646   0.666  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.967  -0.360   2.000  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.554  -0.667   0.248  1.00  0.00           C  
HETATM   26  C19 UNL     1       4.948  -0.733   0.287  1.00  0.00           C  
HETATM   27  C20 UNL     1       6.272  -0.553   0.887  1.00  0.00           C  
HETATM   28  C21 UNL     1       7.050   0.454   0.384  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.306   0.678   0.874  1.00  0.00           C  
HETATM   30  C23 UNL     1       8.827  -0.092   1.887  1.00  0.00           C  
HETATM   31  C24 UNL     1       8.023  -1.096   2.373  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.764  -1.343   1.897  1.00  0.00           C  
HETATM   33  C26 UNL     1       4.342  -1.033  -0.893  1.00  0.00           C  
HETATM   34  O5  UNL     1       4.429  -1.373  -2.076  1.00  0.00           O  
HETATM   35  H1  UNL     1      -3.072  -0.028   3.023  1.00  0.00           H  
HETATM   36  H2  UNL     1      -3.509   1.635   3.704  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.210   1.110   2.135  1.00  0.00           H  
HETATM   38  H4  UNL     1      -2.252   2.757   2.275  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.630   0.174   2.650  1.00  0.00           H  
HETATM   40  H6  UNL     1      -0.017   1.800   2.069  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.824   1.601   3.636  1.00  0.00           H  
HETATM   42  H8  UNL     1      -1.657   2.144   0.009  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.416   2.098   0.433  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.386  -0.160   0.719  1.00  0.00           H  
HETATM   45  H11 UNL     1      -2.213  -0.672  -1.766  1.00  0.00           H  
HETATM   46  H12 UNL     1      -6.672   0.861  -0.707  1.00  0.00           H  
HETATM   47  H13 UNL     1      -8.817  -0.434  -0.274  1.00  0.00           H  
HETATM   48  H14 UNL     1      -9.024  -2.721  -1.036  1.00  0.00           H  
HETATM   49  H15 UNL     1      -7.185  -3.777  -2.185  1.00  0.00           H  
HETATM   50  H16 UNL     1      -5.107  -2.619  -2.616  1.00  0.00           H  
HETATM   51  H17 UNL     1      -0.516   1.049  -0.666  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.480   1.267   0.396  1.00  0.00           H  
HETATM   53  H19 UNL     1       0.820   1.362  -1.825  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.722  -1.487  -2.369  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.340  -0.503  -2.899  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.900  -0.085  -3.568  1.00  0.00           H  
HETATM   57  H23 UNL     1       2.535   2.486  -1.959  1.00  0.00           H  
HETATM   58  H24 UNL     1       3.528   1.577  -0.826  1.00  0.00           H  
HETATM   59  H25 UNL     1       3.468   1.091  -2.629  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.757  -1.743   0.607  1.00  0.00           H  
HETATM   61  H27 UNL     1       2.513   0.436   2.316  1.00  0.00           H  
HETATM   62  H28 UNL     1       6.719   1.119  -0.425  1.00  0.00           H  
HETATM   63  H29 UNL     1       8.936   1.488   0.476  1.00  0.00           H  
HETATM   64  H30 UNL     1       9.815   0.127   2.221  1.00  0.00           H  
HETATM   65  H31 UNL     1       8.434  -1.728   3.191  1.00  0.00           H  
HETATM   66  H32 UNL     1       6.143  -2.157   2.323  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4   38
CONECT    3   39   40   41
CONECT    4    5   42   43
CONECT    5    6   16   44
CONECT    6    7   45
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   15
CONECT   11   12   46
CONECT   12   13   13   47
CONECT   13   14   48
CONECT   14   15   15   49
CONECT   15   50
CONECT   16   17   17   18
CONECT   18   19   51
CONECT   19   20   23   52
CONECT   20   21   22   53
CONECT   21   54   55   56
CONECT   22   57   58   59
CONECT   23   24   25   60
CONECT   24   61
CONECT   25   26   26   33
CONECT   26   27   33
CONECT   27   28   28   32
CONECT   28   29   62
CONECT   29   30   30   63
CONECT   30   31   64
CONECT   31   32   32   65
CONECT   32   66
CONECT   33   34   34
END

HMDB0257652
     RDKit          3D
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclo...
 66 68  0  0  0  0  0  0  0  0999 V2000
   -3.3101    1.0215    2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    1.6370    2.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    1.2652    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    1.5839    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    0.1187    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -0.0307   -1.2795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3403    0.1561   -2.0751 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.7235    1.6305   -2.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0341   -0.2797   -3.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322   -0.7576   -1.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8226   -0.1503   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9687   -0.8639   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1325   -2.1753   -1.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0785   -2.7724   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9003   -2.0475   -2.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -0.6035    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1654   -1.7269    0.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073    0.1152   -0.0864 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661    0.2153   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    0.5656   -1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058   -0.4518   -2.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940    1.4211   -1.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.6463    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670   -0.3600    2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -0.6673    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481   -0.7329    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2723   -0.5533    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501    0.4545    0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062    0.6778    0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266   -0.0920    1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228   -1.0960    2.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   -1.3433    1.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -1.0325   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -1.3726   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -0.0279    3.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    1.6349    3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2099    1.1102    2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    2.7573    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    0.1740    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    1.8004    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236    1.6007    3.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    2.1444    0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164    2.0985    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -0.1603    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -0.6725   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717    0.8609   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8172   -0.4339   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0244   -2.7207   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1854   -3.7773   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1074   -2.6187   -2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159    1.0487   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.2665    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8204    1.3622   -1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -1.4869   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -0.5029   -2.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998   -0.0850   -3.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    2.4865   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277    1.5771   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.0910   -2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -1.7427    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    0.4360    2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194    1.1188   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9355    1.4882    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8147    0.1266    2.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4339   -1.7282    3.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432   -2.1570    2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 26 33  1  0
 33 34  2  0
 15 10  1  0
 33 25  1  0
 32 27  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
 11 46  1  0
 12 47  1  0
 13 48  1  0
 14 49  1  0
 15 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 24 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-(Benzenesulphonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide	Generator
2-Benzenesulfonamido-N-[1-hydroxy-3-methyl-1-(3-oxo-2-phenylcycloprop-1-en-1-yl)butan-2-yl]-4-methylpentanimidate	HMDB
2-Benzenesulphonamido-N-[1-hydroxy-3-methyl-1-(3-oxo-2-phenylcycloprop-1-en-1-yl)butan-2-yl]-4-methylpentanimidate	HMDB
2-Benzenesulphonamido-N-[1-hydroxy-3-methyl-1-(3-oxo-2-phenylcycloprop-1-en-1-yl)butan-2-yl]-4-methylpentanimidic acid	HMDB

Chemical Formula

C₂₆H₃₂N₂O₅S

Average Molecular Weight

484.61

Monoisotopic Molecular Weight

484.203193312

IUPAC Name

2-benzenesulfonamido-N-[1-hydroxy-3-methyl-1-(3-oxo-2-phenylcycloprop-1-en-1-yl)butan-2-yl]-4-methylpentanamide

Traditional Name

2-benzenesulfonamido-N-[1-hydroxy-3-methyl-1-(3-oxo-2-phenylcycloprop-1-en-1-yl)butan-2-yl]-4-methylpentanamide

CAS Registry Number

Not Available

SMILES

CC(C)CC(NS(=O)(=O)C1=CC=CC=C1)C(=O)NC(C(C)C)C(O)C1=C(C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H32N2O5S/c1-16(2)15-20(28-34(32,33)19-13-9-6-10-14-19)26(31)27-23(17(3)4)25(30)22-21(24(22)29)18-11-7-5-8-12-18/h5-14,16-17,20,23,25,28,30H,15H2,1-4H3,(H,27,31)

InChI Key

AHGUSCIGPLCZRU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
Alpha-amino acid amide
Benzenesulfonamide
Benzenesulfonyl group
Fatty acyl
Benzenoid
Organosulfonic acid amide
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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 (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	2.68	ALOGPS
logP	4.01	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.15	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.57 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	131.3 m³·mol⁻¹	ChemAxon
Polarizability	51.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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+H]+	213.798	30932474
DeepCCS	[M-H]-	211.403	30932474
DeepCCS	[M-2H]-	244.285	30932474
DeepCCS	[M+Na]+	219.711	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.91 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9623 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.99 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2694.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	201.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	160.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	565.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	547.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1142.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	556.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1494.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	329.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	420.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	154.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	148.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide	CC(C)CC(NS(=O)(=O)C1=CC=CC=C1)C(=O)NC(C(C)C)C(O)C1=C(C1=O)C1=CC=CC=C1	4828.3	Standard polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide	CC(C)CC(NS(=O)(=O)C1=CC=CC=C1)C(=O)NC(C(C)C)C(O)C1=C(C1=O)C1=CC=CC=C1	2643.4	Standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide	CC(C)CC(NS(=O)(=O)C1=CC=CC=C1)C(=O)NC(C(C)C)C(O)C1=C(C1=O)C1=CC=CC=C1	3596.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TMS,isomer #1	CC(C)CC(C(=O)NC(C(C)C)C(O[Si](C)(C)C)C1=C(C2=CC=CC=C2)C1=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3451.4	Semi standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TMS,isomer #1	CC(C)CC(C(=O)NC(C(C)C)C(O[Si](C)(C)C)C1=C(C2=CC=CC=C2)C1=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3610.0	Standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TMS,isomer #1	CC(C)CC(C(=O)NC(C(C)C)C(O[Si](C)(C)C)C1=C(C2=CC=CC=C2)C1=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	4593.6	Standard polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TMS,isomer #2	CC(C)CC(NS(=O)(=O)C1=CC=CC=C1)C(=O)N(C(C(C)C)C(O[Si](C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C	3448.1	Semi standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TMS,isomer #2	CC(C)CC(NS(=O)(=O)C1=CC=CC=C1)C(=O)N(C(C(C)C)C(O[Si](C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C	3536.4	Standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TMS,isomer #2	CC(C)CC(NS(=O)(=O)C1=CC=CC=C1)C(=O)N(C(C(C)C)C(O[Si](C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C	4433.1	Standard polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TMS,isomer #3	CC(C)CC(C(=O)N(C(C(C)C)C(O)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3441.1	Semi standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TMS,isomer #3	CC(C)CC(C(=O)N(C(C(C)C)C(O)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3646.2	Standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TMS,isomer #3	CC(C)CC(C(=O)N(C(C(C)C)C(O)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	4669.7	Standard polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,3TMS,isomer #1	CC(C)CC(C(=O)N(C(C(C)C)C(O[Si](C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3477.9	Semi standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,3TMS,isomer #1	CC(C)CC(C(=O)N(C(C(C)C)C(O[Si](C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	3740.1	Standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,3TMS,isomer #1	CC(C)CC(C(=O)N(C(C(C)C)C(O[Si](C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C)N([Si](C)(C)C)S(=O)(=O)C1=CC=CC=C1	4360.9	Standard polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TBDMS,isomer #1	CC(C)CC(C(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C1=C(C2=CC=CC=C2)C1=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	3860.8	Semi standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TBDMS,isomer #1	CC(C)CC(C(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C1=C(C2=CC=CC=C2)C1=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	4060.3	Standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TBDMS,isomer #1	CC(C)CC(C(=O)NC(C(C)C)C(O[Si](C)(C)C(C)(C)C)C1=C(C2=CC=CC=C2)C1=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	4610.0	Standard polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TBDMS,isomer #2	CC(C)CC(NS(=O)(=O)C1=CC=CC=C1)C(=O)N(C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	3879.2	Semi standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TBDMS,isomer #2	CC(C)CC(NS(=O)(=O)C1=CC=CC=C1)C(=O)N(C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	3975.0	Standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TBDMS,isomer #2	CC(C)CC(NS(=O)(=O)C1=CC=CC=C1)C(=O)N(C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C	4497.8	Standard polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TBDMS,isomer #3	CC(C)CC(C(=O)N(C(C(C)C)C(O)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	3904.1	Semi standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TBDMS,isomer #3	CC(C)CC(C(=O)N(C(C(C)C)C(O)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	4083.5	Standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,2TBDMS,isomer #3	CC(C)CC(C(=O)N(C(C(C)C)C(O)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	4662.6	Standard polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,3TBDMS,isomer #1	CC(C)CC(C(=O)N(C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	4084.2	Semi standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,3TBDMS,isomer #1	CC(C)CC(C(=O)N(C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	4436.8	Standard non polar	33892256
(2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide,3TBDMS,isomer #1	CC(C)CC(C(=O)N(C(C(C)C)C(O[Si](C)(C)C(C)(C)C)C1=C(C2=CC=CC=C2)C1=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=CC=C1	4414.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9654600000-37d0d355b90107ce92e7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

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

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

69384136

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 (2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide (HMDB0257652)

MOL for HMDB0257652 ((2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide)

3D MOL for HMDB0257652 ((2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide)

3D SDF for HMDB0257652 ((2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide)

3D-SDF for HMDB0257652 ((2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide)

PDB for HMDB0257652 ((2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide)

3D PDB for HMDB0257652 ((2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide)

SMILES for HMDB0257652 ((2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide)

INCHI for HMDB0257652 ((2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide)

Structure for HMDB0257652 ((2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide)

3D Structure for HMDB0257652 ((2S)-2-(Benzenesulfonamido)-N-[(1S)-1-hydroxy-3-methyl-1-(3-oxo-2-phenylcyclopropen-1-yl)butan-2-yl]-4-methylpentanamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra