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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:54:22 UTC

Update Date

2021-09-26 23:03:35 UTC

HMDB ID

HMDB0251542

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide

Description

(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring. Based on a literature review very few articles have been published on (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-n-((r)-1-(benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-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


  Mrv1652309112110542D          

 41 45  0  0  0  0            999 V2000
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 38 41  1  0  0  0  0
M  END

HMDB0251542
     RDKit          3D
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiper...
 81 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112110542D          

 41 45  0  0  0  0            999 V2000
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0679   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9074   -1.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574   -3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449   -4.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3199   -4.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -3.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1449   -5.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824   -4.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   -4.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -4.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0324   -4.8058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199   -5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   -5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8574   -4.8058    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  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
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  7 13  1  0  0  0  0
  4 14  1  0  0  0  0
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 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251542

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(NC(=O)N1C(OC2=CC=C(C=C2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)

> <INCHI_KEY>
ZSDCIRYNTCVTMF-UHFFFAOYSA-N

> <FORMULA>
C31H40N4O6

> <MOLECULAR_WEIGHT>
564.683

> <EXACT_MASS>
564.294785024

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
62.49860420280087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-(2H-1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.845018596333335

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.029931858401316

> <JCHEM_PKA_STRONGEST_BASIC>
6.859981980233132

> <JCHEM_POLAR_SURFACE_AREA>
100.65

> <JCHEM_REFRACTIVITY>
153.05469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(2H-1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251542
     RDKit          3D
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiper...
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.7784   -2.9431   -2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -2.3309   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725   -1.4542   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235   -0.9118    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -0.1710   -0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8452   -1.5816    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    0.2077   -1.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.3932   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    2.3407   -1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4561   -0.1419   -5.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8122    1.1626   -4.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6068    3.1397   -3.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6488    0.6794   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4139    0.4771   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3966   -0.9959   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
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 40 81  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       7.865   4.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.198  -0.237   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       6.531  -2.547   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.620  -3.636   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.531  -4.725   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.443  -3.636   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.903  -3.636   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.336  -6.038   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.601  -7.392   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.727  -6.038   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.187  -5.998   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.160  -3.636   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.930  -4.970   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.470  -4.970   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.240  -6.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.470  -7.637   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.930  -7.637   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.160  -6.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.240  -8.971   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.470 -10.305   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      13.780  -8.971   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      14.550  -7.637   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.090  -7.637   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      16.860  -8.971   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      16.090 -10.305   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.550 -10.305   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.400  -8.971   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7                                                       
CONECT   14    4   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   20                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   22   24                                             
CONECT   20   19   17   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24                                                            
CONECT   26   18   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

COMPND    HMDB0251542
HETATM    1  C1  UNL     1      -5.778  -2.943  -2.246  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.882  -2.331  -1.214  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.672  -1.454  -0.236  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.623  -0.912   0.736  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.690  -0.171  -0.111  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.357  -0.554  -0.326  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.845  -1.582   0.205  1.00  0.00           O  
HETATM    8  N2  UNL     1      -1.512   0.208  -1.163  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.706   1.393  -1.921  1.00  0.00           C  
HETATM   10  O2  UNL     1      -2.536   2.341  -1.777  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.600   0.999  -2.823  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.962   0.103  -3.969  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.985   0.696  -4.909  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.265   2.168  -3.146  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.529   3.252  -3.833  1.00  0.00           C  
HETATM   16  C12 UNL     1      -0.128   0.160  -1.637  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.826   0.739  -0.843  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.992   0.121  -0.438  1.00  0.00           C  
HETATM   19  C14 UNL     1       2.900   0.819   0.363  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.073   0.267   0.799  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.447  -1.006   0.486  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.644  -1.668   0.951  1.00  0.00           C  
HETATM   23  O4  UNL     1       5.914  -2.820   0.352  1.00  0.00           O  
HETATM   24  N3  UNL     1       6.541  -1.283   1.920  1.00  0.00           N  
HETATM   25  C18 UNL     1       6.613  -0.181   2.827  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.572   0.823   2.202  1.00  0.00           C  
HETATM   27  N4  UNL     1       8.631   0.091   1.573  1.00  0.00           N  
HETATM   28  C20 UNL     1       8.494   0.034   0.136  1.00  0.00           C  
HETATM   29  C21 UNL     1       8.894  -1.173   2.191  1.00  0.00           C  
HETATM   30  C22 UNL     1       7.761  -2.171   2.079  1.00  0.00           C  
HETATM   31  C23 UNL     1       3.542  -1.724  -0.323  1.00  0.00           C  
HETATM   32  C24 UNL     1       2.369  -1.159  -0.754  1.00  0.00           C  
HETATM   33  C25 UNL     1      -5.252  -0.033   1.746  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.472   0.846   2.465  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.020   1.693   3.424  1.00  0.00           C  
HETATM   36  C28 UNL     1      -6.387   1.662   3.671  1.00  0.00           C  
HETATM   37  C29 UNL     1      -7.188   0.789   2.961  1.00  0.00           C  
HETATM   38  C30 UNL     1      -6.601  -0.044   2.009  1.00  0.00           C  
HETATM   39  O5  UNL     1      -8.498   0.956   3.394  1.00  0.00           O  
HETATM   40  C31 UNL     1      -8.588   2.168   4.136  1.00  0.00           C  
HETATM   41  O6  UNL     1      -7.242   2.352   4.535  1.00  0.00           O  
HETATM   42  H1  UNL     1      -5.937  -2.179  -3.048  1.00  0.00           H  
HETATM   43  H2  UNL     1      -5.284  -3.822  -2.672  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.748  -3.172  -1.764  1.00  0.00           H  
HETATM   45  H4  UNL     1      -4.114  -1.725  -1.732  1.00  0.00           H  
HETATM   46  H5  UNL     1      -4.374  -3.132  -0.668  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.377  -2.063   0.347  1.00  0.00           H  
HETATM   48  H7  UNL     1      -6.131  -0.653  -0.840  1.00  0.00           H  
HETATM   49  H8  UNL     1      -4.140  -1.806   1.191  1.00  0.00           H  
HETATM   50  H9  UNL     1      -4.060   0.684  -0.571  1.00  0.00           H  
HETATM   51  H10 UNL     1      -0.005  -0.125  -4.509  1.00  0.00           H  
HETATM   52  H11 UNL     1      -1.341  -0.884  -3.630  1.00  0.00           H  
HETATM   53  H12 UNL     1      -2.456  -0.142  -5.502  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.516   1.358  -5.664  1.00  0.00           H  
HETATM   55  H14 UNL     1      -2.812   1.163  -4.363  1.00  0.00           H  
HETATM   56  H15 UNL     1       0.596   2.608  -2.169  1.00  0.00           H  
HETATM   57  H16 UNL     1       1.130   1.931  -3.797  1.00  0.00           H  
HETATM   58  H17 UNL     1      -1.607   3.140  -3.750  1.00  0.00           H  
HETATM   59  H18 UNL     1      -0.294   3.292  -4.929  1.00  0.00           H  
HETATM   60  H19 UNL     1      -0.262   4.271  -3.458  1.00  0.00           H  
HETATM   61  H20 UNL     1       0.108  -0.879  -1.932  1.00  0.00           H  
HETATM   62  H21 UNL     1       2.617   1.834   0.623  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.741   0.916   1.401  1.00  0.00           H  
HETATM   64  H23 UNL     1       7.108  -0.519   3.808  1.00  0.00           H  
HETATM   65  H24 UNL     1       5.722   0.306   3.153  1.00  0.00           H  
HETATM   66  H25 UNL     1       7.050   1.398   1.417  1.00  0.00           H  
HETATM   67  H26 UNL     1       7.930   1.522   2.985  1.00  0.00           H  
HETATM   68  H27 UNL     1       7.649   0.679  -0.181  1.00  0.00           H  
HETATM   69  H28 UNL     1       9.414   0.477  -0.331  1.00  0.00           H  
HETATM   70  H29 UNL     1       8.397  -0.996  -0.240  1.00  0.00           H  
HETATM   71  H30 UNL     1       9.859  -1.618   1.857  1.00  0.00           H  
HETATM   72  H31 UNL     1       9.024  -0.962   3.291  1.00  0.00           H  
HETATM   73  H32 UNL     1       7.863  -2.794   1.174  1.00  0.00           H  
HETATM   74  H33 UNL     1       7.656  -2.718   3.017  1.00  0.00           H  
HETATM   75  H34 UNL     1       3.798  -2.736  -0.595  1.00  0.00           H  
HETATM   76  H35 UNL     1       1.725  -1.771  -1.371  1.00  0.00           H  
HETATM   77  H36 UNL     1      -3.397   0.940   2.340  1.00  0.00           H  
HETATM   78  H37 UNL     1      -4.424   2.387   3.995  1.00  0.00           H  
HETATM   79  H38 UNL     1      -7.290  -0.695   1.495  1.00  0.00           H  
HETATM   80  H39 UNL     1      -9.289   2.076   4.974  1.00  0.00           H  
HETATM   81  H40 UNL     1      -8.952   2.937   3.440  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5   33   49
CONECT    5    6   50
CONECT    6    7    7    8
CONECT    8    9   16
CONECT    9   10   10   11
CONECT   11   12   14   16
CONECT   12   13   51   52
CONECT   13   53   54   55
CONECT   14   15   56   57
CONECT   15   58   59   60
CONECT   16   17   61
CONECT   17   18
CONECT   18   19   19   32
CONECT   19   20   62
CONECT   20   21   21   63
CONECT   21   22   31
CONECT   22   23   23   24
CONECT   24   25   30
CONECT   25   26   64   65
CONECT   26   27   66   67
CONECT   27   28   29
CONECT   28   68   69   70
CONECT   29   30   71   72
CONECT   30   73   74
CONECT   31   32   32   75
CONECT   32   76
CONECT   33   34   34   38
CONECT   34   35   77
CONECT   35   36   36   78
CONECT   36   37   41
CONECT   37   38   38   39
CONECT   38   79
CONECT   39   40
CONECT   40   41   80   81
END

HMDB0251542
     RDKit          3D
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiper...
 81 85  0  0  0  0  0  0  0  0999 V2000
   -5.7784   -2.9431   -2.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -2.3309   -1.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725   -1.4542   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235   -0.9118    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -0.1710   -0.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567   -0.5535   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -1.5816    0.2046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    0.2077   -1.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    1.3932   -1.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    2.3407   -1.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.9986   -2.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    0.1028   -3.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9849    0.6958   -4.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    2.1678   -3.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    3.2522   -3.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    0.1601   -1.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    0.7391   -0.8429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9923    0.1213   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995    0.8187    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    0.2672    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -1.0062    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443   -1.6680    0.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -2.8197    0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5407   -1.2831    1.9204 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -0.1806    2.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5718    0.8233    2.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6308    0.0910    1.5732 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0343    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8943   -1.1734    2.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614   -2.1707    2.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -1.7239   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -1.1593   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2517   -0.0325    1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724    0.8464    2.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    1.6934    3.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3874    1.6620    3.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1884    0.7891    2.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6008   -0.0439    2.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4981    0.9558    3.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5877    2.1679    4.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2422    2.3519    4.5346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9372   -2.1791   -3.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -3.8221   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7478   -3.1722   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1139   -1.7253   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -3.1320   -0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -2.0630    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309   -0.6532   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398   -1.8059    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    0.6842   -0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -0.1255   -4.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.8838   -3.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -0.1419   -5.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    1.3583   -5.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    1.1626   -4.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    2.6076   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1302    1.9313   -3.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    3.1397   -3.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937    3.2919   -4.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    4.2713   -3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084   -0.8791   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6171    1.8337    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406    0.9158    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -0.5188    3.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7223    0.3064    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0497    1.3983    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9299    1.5216    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6488    0.6794   -0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4139    0.4771   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3966   -0.9959   -0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8594   -1.6177    1.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0235   -0.9625    3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631   -2.7935    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6556   -2.7179    3.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -2.7361   -0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -1.7710   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    0.9397    2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4237    2.3867    3.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2902   -0.6949    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2895    2.0759    4.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9520    2.9369    3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 11 16  1  0
 16 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  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 21 31  1  0
 31 32  2  0
  4 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 16  8  1  0
 32 18  1  0
 38 33  1  0
 30 24  1  0
 41 36  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 19 62  1  0
 20 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 34 77  1  0
 35 78  1  0
 38 79  1  0
 40 80  1  0
 40 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[1-(2H-1,3-Benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboximidate	HMDB

Chemical Formula

C₃₁H₄₀N₄O₆

Average Molecular Weight

564.683

Monoisotopic Molecular Weight

564.294785024

IUPAC Name

N-[1-(2H-1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

Traditional Name

N-[1-(2H-1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

CAS Registry Number

Not Available

SMILES

CCCC(NC(=O)N1C(OC2=CC=C(C=C2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C31H40N4O6/c1-5-8-24(22-11-14-25-26(19-22)40-20-39-25)32-30(38)35-28(37)31(6-2,7-3)29(35)41-23-12-9-21(10-13-23)27(36)34-17-15-33(4)16-18-34/h9-14,19,24,29H,5-8,15-18,20H2,1-4H3,(H,32,38)

InChI Key

ZSDCIRYNTCVTMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monobactams. Monobactams are compounds comprising beta-lactam ring is alone and not fused to another ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Monobactams

Alternative Parents

Substituents

Monobactam
Benzoic acid or derivatives
Benzodioxole
Benzamide
Phenoxy compound
Phenol ether
Benzoyl
N-alkylpiperazine
N-methylpiperazine
Ureide
N-acyl urea
Benzenoid
Piperazine
1,4-diazinane
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Dicarboximide
Urea
Tertiary aliphatic amine
Tertiary amine
Carbonic acid derivative
Carboxamide group
Azetidine
Amino acid or derivatives
Oxacycle
Azacycle
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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 (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	4.14	ALOGPS
logP	4.85	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	6.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.65 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.05 m³·mol⁻¹	ChemAxon
Polarizability	62.5 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+H]+	230.736	30932474
DeepCCS	[M-H]-	228.34	30932474
DeepCCS	[M-2H]-	261.233	30932474
DeepCCS	[M+Na]+	236.649	30932474
AllCCS	[M+H]+	232.5	32859911
AllCCS	[M+H-H2O]+	231.2	32859911
AllCCS	[M+NH4]+	233.7	32859911
AllCCS	[M+Na]+	234.0	32859911
AllCCS	[M-H]-	218.0	32859911
AllCCS	[M+Na-2H]-	220.5	32859911
AllCCS	[M+HCOO]-	223.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	14.0502 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.14 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2614.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	242.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	149.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	621.5 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	617.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	260.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1275.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	602.1 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	1909.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	408.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	421.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	254.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	211.7 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide	CCCC(NC(=O)N1C(OC2=CC=C(C=C2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)C1=CC2=C(OCO2)C=C1	4559.2	Standard polar	33892256
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide	CCCC(NC(=O)N1C(OC2=CC=C(C=C2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)C1=CC2=C(OCO2)C=C1	3975.7	Standard non polar	33892256
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide	CCCC(NC(=O)N1C(OC2=CC=C(C=C2)C(=O)N2CCN(C)CC2)C(CC)(CC)C1=O)C1=CC2=C(OCO2)C=C1	4251.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide,1TMS,isomer #1	CCCC(C1=CC=C2OCOC2=C1)N(C(=O)N1C(=O)C(CC)(CC)C1OC1=CC=C(C(=O)N2CCN(C)CC2)C=C1)[Si](C)(C)C	4150.8	Semi standard non polar	33892256
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide,1TMS,isomer #1	CCCC(C1=CC=C2OCOC2=C1)N(C(=O)N1C(=O)C(CC)(CC)C1OC1=CC=C(C(=O)N2CCN(C)CC2)C=C1)[Si](C)(C)C	3800.3	Standard non polar	33892256
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide,1TMS,isomer #1	CCCC(C1=CC=C2OCOC2=C1)N(C(=O)N1C(=O)C(CC)(CC)C1OC1=CC=C(C(=O)N2CCN(C)CC2)C=C1)[Si](C)(C)C	5589.6	Standard polar	33892256
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide,1TBDMS,isomer #1	CCCC(C1=CC=C2OCOC2=C1)N(C(=O)N1C(=O)C(CC)(CC)C1OC1=CC=C(C(=O)N2CCN(C)CC2)C=C1)[Si](C)(C)C(C)(C)C	4377.2	Semi standard non polar	33892256
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide,1TBDMS,isomer #1	CCCC(C1=CC=C2OCOC2=C1)N(C(=O)N1C(=O)C(CC)(CC)C1OC1=CC=C(C(=O)N2CCN(C)CC2)C=C1)[Si](C)(C)C(C)(C)C	4035.2	Standard non polar	33892256
(S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide,1TBDMS,isomer #1	CCCC(C1=CC=C2OCOC2=C1)N(C(=O)N1C(=O)C(CC)(CC)C1OC1=CC=C(C(=O)N2CCN(C)CC2)C=C1)[Si](C)(C)C(C)(C)C	5613.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide 10V, Positive-QTOF	splash10-01ba-0219050000-92e45732d55f0b46bd31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide 20V, Positive-QTOF	splash10-00xs-0539030000-a5b1411532c3b8e7c00b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide 40V, Positive-QTOF	splash10-004l-0910010000-c14fb4fb6290d200f95b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide 10V, Negative-QTOF	splash10-02t9-2090050000-73093502af84ca34033d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide 20V, Negative-QTOF	splash10-02t9-2191060000-47a00d83fd004099349b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide 40V, Negative-QTOF	splash10-0007-7910000000-26ed61668aa507cb4353	2021-10-12	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

11669198

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18767415

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 (S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide (HMDB0251542)

MOL for HMDB0251542 ((S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide)

3D MOL for HMDB0251542 ((S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide)

3D SDF for HMDB0251542 ((S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide)

3D-SDF for HMDB0251542 ((S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide)

PDB for HMDB0251542 ((S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide)

3D PDB for HMDB0251542 ((S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide)

SMILES for HMDB0251542 ((S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide)

INCHI for HMDB0251542 ((S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide)

Structure for HMDB0251542 ((S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide)

3D Structure for HMDB0251542 ((S)-N-((R)-1-(Benzo[d][1,3]dioxol-5-yl)butyl)-3,3-diethyl-2-(4-(4-methylpiperazine-1-carbonyl)phenoxy)-4-oxoazetidine-1-carboxamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra