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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-24 13:57:09 UTC

Update Date

2021-09-14 15:19:02 UTC

HMDB ID

HMDB0004822

Secondary Accession Numbers

HMDB04822

Metabolite Identification

Common Name

Methyl bisnorbiotinyl ketone

Description

Methyl bisnorbiotinyl ketone belongs to the class of organic compounds known as thienoimidazolidines. These are heterocyclic compounds containing a thiophene ring fused to an imidazolidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Imidazolidine is 5-membered saturated ring of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Methyl bisnorbiotinyl ketone has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make methyl bisnorbiotinyl ketone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl bisnorbiotinyl ketone.

Structure

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

HMDB0004822
     RDKit          3D
Methyl bisnorbiotinyl ketone
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6618    1.4076   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    0.3094   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.4960   -1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    0.1735    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.0128    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -1.1980    1.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3042   -2.7182    0.6198 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -1.8029   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.4659   -0.0542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0480    0.6430   -0.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809    1.7242   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    2.9760   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    1.1429    1.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.2605    1.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3895    2.1921   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    1.0832   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.8840    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    1.1404    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    0.0012    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -0.9593   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -1.8999    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -1.3701    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -1.7478   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -2.3186   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -0.3049    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    0.6485   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    1.6909    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -0.4622    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  6  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  1
  8 23  1  0
  8 24  1  0
  9 25  1  1
 10 26  1  0
 13 27  1  0
 14 28  1  1
M  END

Biotin sulfone.mol
  Mrv0541 02231219592D          

 16 17  0  0  0  0            999 V2000
   -2.0975    0.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -0.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -0.5188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9081    0.0645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2827    0.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -1.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3021   -1.1249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    0.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    0.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    0.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -1.1022    0.0000 H   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
  1  5  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  7 10  1  6  0  0  0
  4 15  1  1  0  0  0
  3 16  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0004822

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CS[C@@H](CCC(C)=O)[C@@]1([H])NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O2S/c1-5(12)2-3-7-8-6(4-14-7)10-9(13)11-8/h6-8H,2-4H2,1H3,(H2,10,11,13)/t6-,7-,8-/m0/s1

> <INCHI_KEY>
ITHUGYGPPSVHRH-FXQIFTODSA-N

> <FORMULA>
C9H14N2O2S

> <MOLECULAR_WEIGHT>
214.285

> <EXACT_MASS>
214.077598392

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.507729121835144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,4S,6aR)-4-(3-oxobutyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.2400881593333334

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.40742292995758

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.515589593145577

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8636462795618347

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
54.400000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,4S,6aR)-4-(3-oxobutyl)-hexahydrothieno[3,4-d]imidazolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004822
     RDKit          3D
Methyl bisnorbiotinyl ketone
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6618    1.4076   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    0.3094   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.4960   -1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    0.1735    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.0128    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -1.1980    1.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3042   -2.7182    0.6198 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -1.8029   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.4659   -0.0542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0480    0.6430   -0.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809    1.7242   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    2.9760   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    1.1429    1.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.2605    1.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3895    2.1921   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    1.0832   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.8840    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    1.1404    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    0.0012    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -0.9593   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -1.8999    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -1.3701    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -1.7478   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -2.3186   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -0.3049    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    0.6485   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    1.6909    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -0.4622    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  6  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  1
  8 23  1  0
  8 24  1  0
  9 25  1  1
 10 26  1  0
 13 27  1  0
 14 28  1  1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Biotin sulfone.mol                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.915   1.252   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.156  -0.269   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.784  -0.968   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.695   0.120   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.394   1.493   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.085  -2.341   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.323  -0.579   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -0.564  -2.100   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0      -5.004   2.341   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.049   0.120   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.341  -0.718   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.713  -0.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.004  -0.858   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.713   1.521   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0      -0.606   1.209   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0      -3.873  -2.057   0.000  0.00  0.00           H+0
CONECT    1    2    5    9                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    6   16                                             
CONECT    4    3    5    7   15                                             
CONECT    5    4    1                                                       
CONECT    6    8    3                                                       
CONECT    7    8    4   10                                                  
CONECT    8    7    6                                                       
CONECT    9    1                                                            
CONECT   10   11    7                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4                                                            
CONECT   16    3                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0004822
HETATM    1  C1  UNL     1       3.662   1.408  -0.413  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.670   0.309  -0.505  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.734  -0.496  -1.413  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.572   0.173   0.518  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.700  -1.013   0.207  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.400  -1.198   1.198  1.00  0.00           C  
HETATM    7  S1  UNL     1      -1.304  -2.718   0.620  1.00  0.00           S  
HETATM    8  C6  UNL     1      -2.278  -1.803  -0.643  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.379  -0.466  -0.054  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.048   0.643  -0.905  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.681   1.724  -0.075  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.729   2.976  -0.337  1.00  0.00           O  
HETATM   13  N2  UNL     1      -1.231   1.143   1.154  1.00  0.00           N  
HETATM   14  C9  UNL     1      -1.534  -0.261   1.132  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.389   2.192  -1.156  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.689   1.083  -0.679  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.674   1.884   0.578  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.054   1.140   0.510  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.119   0.001   1.486  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.314  -0.959  -0.846  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.396  -1.900   0.180  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.057  -1.370   2.221  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.624  -1.748  -1.562  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.215  -2.319  -0.875  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.466  -0.305   0.222  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.074   0.648  -1.933  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.772   1.691   1.907  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.182  -0.462   2.041  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   14   22
CONECT    7    8
CONECT    8    9   23   24
CONECT    9   10   14   25
CONECT   10   11   26
CONECT   11   12   12   13
CONECT   13   14   27
CONECT   14   28
END

HMDB0004822
     RDKit          3D
Methyl bisnorbiotinyl ketone
 28 29  0  0  0  0  0  0  0  0999 V2000
    3.6618    1.4076   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    0.3094   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339   -0.4960   -1.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5721    0.1735    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.0128    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -1.1980    1.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3042   -2.7182    0.6198 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -1.8029   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795   -0.4659   -0.0542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0480    0.6430   -0.9048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809    1.7242   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7289    2.9760   -0.3370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    1.1429    1.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5337   -0.2605    1.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3895    2.1921   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890    1.0832   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6742    1.8840    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    1.1404    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1193    0.0012    1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -0.9593   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960   -1.8999    0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565   -1.3701    2.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6236   -1.7478   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -2.3186   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -0.3049    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743    0.6485   -1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    1.6909    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818   -0.4622    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14  6  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  1
  8 23  1  0
  8 24  1  0
  9 25  1  1
 10 26  1  0
 13 27  1  0
 14 28  1  1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[3AS-(3aa,4b,6aa)]-tetrahydro-4-(3-oxobutyl)-1H-thieno[3,4-D]imidazol-2(3H)-one	HMDB
Bisnorbiotin methyl ketone	MeSH, HMDB

Chemical Formula

C₉H₁₄N₂O₂S

Average Molecular Weight

214.285

Monoisotopic Molecular Weight

214.077598392

IUPAC Name

(3aS,4S,6aR)-4-(3-oxobutyl)-hexahydro-1H-thieno[3,4-d]imidazolidin-2-one

Traditional Name

(3aS,4S,6aR)-4-(3-oxobutyl)-hexahydrothieno[3,4-d]imidazolidin-2-one

CAS Registry Number

35638-35-8

SMILES

[H][C@]12CS[C@@H](CCC(C)=O)[C@@]1([H])NC(=O)N2

InChI Identifier

InChI=1S/C9H14N2O2S/c1-5(12)2-3-7-8-6(4-14-7)10-9(13)11-8/h6-8H,2-4H2,1H3,(H2,10,11,13)/t6-,7-,8-/m0/s1

InChI Key

ITHUGYGPPSVHRH-FXQIFTODSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thienoimidazolidines. These are heterocyclic compounds containing a thiophene ring fused to an imidazolidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Imidazolidine is 5-membered saturated ring of three carbon atoms, and two nitrogen centers at the 1- and 3-positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienoimidazolidines

Sub Class

Not Available

Direct Parent

Thienoimidazolidines

Alternative Parents

Substituents

Thienoimidazolidine
Imidazolidinone
Imidazolidine
Thiolane
Thiophene
Ketone
Carbonic acid derivative
Urea
Thioether
Dialkylthioether
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0004822)

Excreta

Biofluid or Excreta

Urine (PMID: 9022537)

Source

Endogenous

Endogenous (HMDB: HMDB0004822)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	1.32 g/L	ALOGPS
logP	-0.08	ALOGPS
logP	-0.24	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.52	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.4 m³·mol⁻¹	ChemAxon
Polarizability	21.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.724	31661259
DarkChem	[M-H]-	145.957	31661259
DeepCCS	[M-2H]-	181.598	30932474
DeepCCS	[M+Na]+	156.449	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.4	32859911
AllCCS	[M+NH4]+	150.8	32859911
AllCCS	[M+Na]+	151.8	32859911
AllCCS	[M-H]-	151.0	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	152.2	32859911

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.	3.26 minutes	32390414
Predicted by Siyang on May 30, 2022	9.3922 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.87 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1054.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	253.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	79.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	262.3 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	298.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	604.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	630.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	251.0 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	908.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	179.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	439.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	235.6 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	138.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl bisnorbiotinyl ketone	[H][C@]12CS[C@@H](CCC(C)=O)[C@@]1([H])NC(=O)N2	3460.4	Standard polar	33892256
Methyl bisnorbiotinyl ketone	[H][C@]12CS[C@@H](CCC(C)=O)[C@@]1([H])NC(=O)N2	1972.5	Standard non polar	33892256
Methyl bisnorbiotinyl ketone	[H][C@]12CS[C@@H](CCC(C)=O)[C@@]1([H])NC(=O)N2	2205.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl bisnorbiotinyl ketone,1TMS,isomer #1	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C	2307.7	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #1	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C	2049.5	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #1	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C	4539.6	Standard polar	33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #2	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C	2301.3	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #2	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C	2019.7	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #2	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C	4674.5	Standard polar	33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #3	CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12	2226.7	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #3	CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12	1952.0	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #3	CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12	3831.4	Standard polar	33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #4	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C	2213.2	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #4	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C	1971.6	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TMS,isomer #4	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C	3790.6	Standard polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2375.8	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2110.3	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C	3698.7	Standard polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #2	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C	2383.0	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #2	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C	2107.4	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #2	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C	3758.8	Standard polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #3	C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2342.0	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #3	C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2086.6	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #3	C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C)O[Si](C)(C)C	3793.6	Standard polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #4	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C	2347.9	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #4	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C	2077.3	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #4	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C)[C@H]12)O[Si](C)(C)C	3845.5	Standard polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #5	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2152.1	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #5	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2053.5	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TMS,isomer #5	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2805.8	Standard polar	33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2251.7	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2186.1	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2657.0	Standard polar	33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #2	C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2212.0	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #2	C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2173.0	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,3TMS,isomer #2	C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C)C(=O)N2[Si](C)(C)C)O[Si](C)(C)C	2679.1	Standard polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #1	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C	2541.2	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #1	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C	2303.5	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #1	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C	4454.9	Standard polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #2	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C	2515.5	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #2	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C	2261.5	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #2	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](C)(C)C(C)(C)C	4557.1	Standard polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #3	CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12	2465.8	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #3	CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12	2212.3	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #3	CC(=O)CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12	3744.1	Standard polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #4	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C	2456.3	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #4	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C	2228.5	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,1TBDMS,isomer #4	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C	3718.4	Standard polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2855.8	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2594.5	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3578.3	Standard polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #2	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C	2866.7	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #2	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C	2591.0	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #2	CC(=CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C	3603.4	Standard polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #3	C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2775.4	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #3	C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2559.0	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #3	C=C(CC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3652.2	Standard polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #4	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C	2785.5	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #4	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C	2551.4	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #4	C=C(CC[C@@H]1SC[C@@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]12)O[Si](C)(C)C(C)(C)C	3670.8	Standard polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #5	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2586.5	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #5	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2558.4	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,2TBDMS,isomer #5	CC(=O)CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	2786.4	Standard polar	33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2925.5	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2881.2	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #1	CC(=CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2824.3	Standard polar	33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #2	C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2828.2	Semi standard non polar	33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #2	C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2844.5	Standard non polar	33892256
Methyl bisnorbiotinyl ketone,3TBDMS,isomer #2	C=C(CC[C@@H]1SC[C@H]2[C@@H]1N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2836.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl bisnorbiotinyl ketone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9500000000-b5dcc79e344bbe89b7e4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl bisnorbiotinyl ketone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl bisnorbiotinyl ketone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 10V, Positive-QTOF	splash10-014j-0970000000-21fdb57ab3577709d301	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 20V, Positive-QTOF	splash10-00kb-1920000000-c111d995b85ccbc31a82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 40V, Positive-QTOF	splash10-0pc3-9800000000-714044161a3db1349e15	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 10V, Negative-QTOF	splash10-03di-1690000000-6da85b9dcf8a112e196d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 20V, Negative-QTOF	splash10-07ou-8920000000-4702c671e9e2014d2e9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 40V, Negative-QTOF	splash10-0006-9100000000-cf68c73d5fe1400174b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 10V, Positive-QTOF	splash10-014i-0090000000-359bd2c7030f5470cb12	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 20V, Positive-QTOF	splash10-014i-1590000000-30b94177843601b0aa30	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 40V, Positive-QTOF	splash10-000b-9600000000-089432c95b74f38f7652	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 10V, Negative-QTOF	splash10-03di-0090000000-df9f468a8a556ceb5254	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 20V, Negative-QTOF	splash10-03di-3980000000-eed66ce0b19d7754de8f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl bisnorbiotinyl ketone 40V, Negative-QTOF	splash10-0006-9400000000-aa6f041cfab69df4193f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.000592 (0.00-0.00118) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	9022537	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

FDB023430

KNApSAcK ID

Not Available

Chemspider ID

13628421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

7084

PubChem Compound

21252323

PDB ID

Not Available

ChEBI ID

89480

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

Zempleni J, McCormick DB, Mock DM: Identification of biotin sulfone, bisnorbiotin methyl ketone, and tetranorbiotin-l-sulfoxide in human urine. Am J Clin Nutr. 1997 Feb;65(2):508-11. [PubMed:9022537 ]
Mock DM, Wang KS, Kearns GL: The pig is an appropriate model for human biotin catabolism as judged by the urinary metabolite profile of radioisotope-labeled biotin. J Nutr. 1997 Feb;127(2):365-9. [PubMed:9039841 ]

Showing metabocard for Methyl bisnorbiotinyl ketone (HMDB0004822)

MOL for HMDB0004822 (Methyl bisnorbiotinyl ketone)

3D MOL for HMDB0004822 (Methyl bisnorbiotinyl ketone)

3D SDF for HMDB0004822 (Methyl bisnorbiotinyl ketone)

3D-SDF for HMDB0004822 (Methyl bisnorbiotinyl ketone)

PDB for HMDB0004822 (Methyl bisnorbiotinyl ketone)

3D PDB for HMDB0004822 (Methyl bisnorbiotinyl ketone)

SMILES for HMDB0004822 (Methyl bisnorbiotinyl ketone)

INCHI for HMDB0004822 (Methyl bisnorbiotinyl ketone)

Structure for HMDB0004822 (Methyl bisnorbiotinyl ketone)

3D Structure for HMDB0004822 (Methyl bisnorbiotinyl ketone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra