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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-24 13:39:46 UTC

Update Date

2021-09-14 15:19:52 UTC

HMDB ID

HMDB0004818

Secondary Accession Numbers

HMDB04818

Metabolite Identification

Common Name

Biotin sulfone

Description

Biotin sulfone belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring. Biotin sulfone 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 biotin sulfone a potential biomarker for the consumption of these foods. Biotin sulfone is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Biotin sulfone.

Structure

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

HMDB0004818
     RDKit          3D
Biotin sulfone
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.1849   -1.5891    1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.6093    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -0.1607    0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    0.1027   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.3916   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.3100    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -0.8047    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.0785   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0120   -0.6377   -0.5710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6256   -1.0011    0.6793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -0.8201    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -1.1857    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -0.1313   -0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    0.4686   -1.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7302    1.5977   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    1.6173    0.0154 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4979    2.5811   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.9176    1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.5686    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    0.0648   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    1.2066   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    0.1476   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -1.4724   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    0.7595    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.8825    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -1.8809    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -0.6471    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.1150   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.4620   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -1.3329    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124   -0.0789   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    0.7537   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    1.2626    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    2.5434   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16  8  1  0
 14  9  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  6
  9 29  1  6
 10 30  1  0
 13 31  1  0
 14 32  1  6
 15 33  1  0
 15 34  1  0
M  END


  Mrv0541 02231219592D          

 20 21  0  0  1  0            999 V2000
   17.9740  -16.5750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2731  -13.0389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3065  -17.0598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3065  -16.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6321  -12.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3307  -16.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0242  -15.9110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0242  -17.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3969  -14.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1420  -14.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2040  -15.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3350  -13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4589  -15.9074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2435  -16.1625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2435  -16.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4589  -17.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0800  -13.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5057  -16.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2444  -15.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2444  -17.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 11  1  1  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0004818

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

> <INCHI_KEY>
QPFQYMONYBAUCY-ZKWXMUAHSA-N

> <FORMULA>
C10H16N2O5S

> <MOLECULAR_WEIGHT>
276.309

> <EXACT_MASS>
276.077992322

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.240067151460593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.2033648609999998

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.980423772983432

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.859141038178295

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9015276335134472

> <JCHEM_POLAR_SURFACE_AREA>
112.57

> <JCHEM_REFRACTIVITY>
60.444199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004818
     RDKit          3D
Biotin sulfone
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.1849   -1.5891    1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.6093    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -0.1607    0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    0.1027   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.3916   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.3100    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -0.8047    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.0785   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0120   -0.6377   -0.5710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6256   -1.0011    0.6793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -0.8201    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -1.1857    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -0.1313   -0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    0.4686   -1.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7302    1.5977   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    1.6173    0.0154 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4979    2.5811   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.9176    1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.5686    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    0.0648   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    1.2066   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    0.1476   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -1.4724   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    0.7595    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.8825    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -1.8809    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -0.6471    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.1150   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.4620   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -1.3329    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124   -0.0789   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    0.7537   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    1.2626    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    2.5434   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16  8  1  0
 14  9  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  6
  9 29  1  6
 10 30  1  0
 13 31  1  0
 14 32  1  6
 15 33  1  0
 15 34  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0      33.551 -30.940   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      28.510 -24.339   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.305 -31.845   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      32.305 -30.035   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.047 -23.515   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      39.817 -30.940   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      37.379 -29.701   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      37.379 -32.179   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      32.474 -27.909   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.998 -26.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.981 -28.229   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.492 -26.124   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.457 -29.694   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.921 -30.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.921 -31.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.457 -32.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.016 -24.660   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      38.277 -30.940   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      35.923 -28.938   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      35.923 -32.942   0.000  0.00  0.00           H+0
CONECT    1    3    4   13   16                                             
CONECT    2   17                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5   17                                                            
CONECT    6   18                                                            
CONECT    7   14   18                                                       
CONECT    8   15   18                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   17                                                       
CONECT   13    1   11   14                                                  
CONECT   14    7   13   15   19                                             
CONECT   15    8   14   16   20                                             
CONECT   16    1   15                                                       
CONECT   17    2    5   12                                                  
CONECT   18    6    7    8                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0004818
HETATM    1  O1  UNL     1       4.185  -1.589   1.216  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.642  -0.609   0.589  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.941  -0.161   0.782  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.815   0.103  -0.378  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.399  -0.392  -0.514  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.570  -0.310   0.709  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.164  -0.805   0.543  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.634  -0.079  -0.476  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.012  -0.638  -0.571  1.00  0.00           C  
HETATM   10  N1  UNL     1      -2.626  -1.001   0.679  1.00  0.00           N  
HETATM   11  C8  UNL     1      -4.030  -0.820   0.478  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.976  -1.186   1.240  1.00  0.00           O  
HETATM   13  N2  UNL     1      -4.241  -0.131  -0.770  1.00  0.00           N  
HETATM   14  C9  UNL     1      -2.929   0.469  -1.041  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.730   1.598  -0.050  1.00  0.00           C  
HETATM   16  S1  UNL     1      -0.946   1.617   0.015  1.00  0.00           S  
HETATM   17  O4  UNL     1      -0.498   2.581  -1.036  1.00  0.00           O  
HETATM   18  O5  UNL     1      -0.431   1.918   1.365  1.00  0.00           O  
HETATM   19  H1  UNL     1       6.143   0.569   1.443  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.284   0.065  -1.388  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.814   1.207  -0.127  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.968   0.148  -1.386  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.407  -1.472  -0.844  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.577   0.759   1.056  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.040  -0.883   1.526  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.162  -1.881   0.316  1.00  0.00           H  
HETATM   27  H9  UNL     1      -0.337  -0.647   1.534  1.00  0.00           H  
HETATM   28  H10 UNL     1      -0.191  -0.115  -1.500  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.066  -1.462  -1.308  1.00  0.00           H  
HETATM   30  H12 UNL     1      -2.249  -1.333   1.589  1.00  0.00           H  
HETATM   31  H13 UNL     1      -5.112  -0.079  -1.332  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.799   0.754  -2.076  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.167   1.263   0.911  1.00  0.00           H  
HETATM   34  H16 UNL     1      -3.135   2.543  -0.413  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   16   28
CONECT    9   10   14   29
CONECT   10   11   30
CONECT   11   12   12   13
CONECT   13   14   31
CONECT   14   15   32
CONECT   15   16   33   34
CONECT   16   17   17   18   18
END

HMDB0004818
     RDKit          3D
Biotin sulfone
 34 35  0  0  0  0  0  0  0  0999 V2000
    4.1849   -1.5891    1.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.6093    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -0.1607    0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    0.1027   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987   -0.3916   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -0.3100    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -0.8047    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.0785   -0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0120   -0.6377   -0.5710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6256   -1.0011    0.6793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -0.8201    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -1.1857    1.2401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2406   -0.1313   -0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    0.4686   -1.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7302    1.5977   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9461    1.6173    0.0154 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4979    2.5811   -1.0364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4311    1.9176    1.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.5686    1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837    0.0648   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8143    1.2066   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684    0.1476   -1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -1.4724   -0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    0.7595    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.8825    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -1.8809    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -0.6471    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.1150   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.4620   -1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2489   -1.3329    1.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1124   -0.0789   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989    0.7537   -2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    1.2626    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1351    2.5434   -0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  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 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  2  0
 16  8  1  0
 14  9  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  6
  9 29  1  6
 10 30  1  0
 13 31  1  0
 14 32  1  6
 15 33  1  0
 15 34  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5,5-Dioxide biotin	ChEBI
[3AS-(3aa,4b,6aa)]-5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoic acid	ChEBI
[3AS-(3aa,4b,6aa)]-5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoate	Generator
Biotin sulphone	Generator
5-((3AS,4S,6ar)-5,5-dioxido-2-oxohexahydro-1H-thieno(3,4-D)imidazol-4-yl)pentanoic acid	MeSH
[3AS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoate	HMDB
[3AS-(3aa,4b,6aa)]- 5,5-dioxide-hexahydro-2-oxo-1H-thieno[3,4-D]imidazole-4-pentanoic acid	HMDB

Chemical Formula

C₁₀H₁₆N₂O₅S

Average Molecular Weight

276.309

Monoisotopic Molecular Weight

276.077992322

IUPAC Name

5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-1H-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

Traditional Name

5-[(3aS,4S,6aR)-2,5,5-trioxo-hexahydro-5λ⁶-thieno[3,4-d]imidazolidin-4-yl]pentanoic acid

CAS Registry Number

40720-05-6

SMILES

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

InChI Identifier

InChI=1S/C10H16N2O5S/c13-8(14)4-2-1-3-7-9-6(5-18(7,16)17)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1

InChI Key

QPFQYMONYBAUCY-ZKWXMUAHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biotin and derivatives. These are organic compounds containing a ureido (tetrahydroimidizalone) ring fused with a tetrahydrothiophene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Biotin and derivatives

Sub Class

Not Available

Direct Parent

Biotin and derivatives

Alternative Parents

Substituents

Biotin
Imidazolyl carboxylic acid derivative
Medium-chain fatty acid
Heterocyclic fatty acid
Fatty acid
Fatty acyl
2-imidazoline
Sulfone
Thiolane
Isourea
Azacycle
Organic 1,3-dipolar compound
Carboxylic acid derivative
Carboxylic acid
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboximidamide
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

sulfone (CHEBI:74092 )
biotins (CHEBI:74092 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0004818)

Excreta

Biofluid or Excreta

Urine (PMID: 9022537)

Source

Endogenous

Endogenous (HMDB: HMDB0004818)

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	16.1 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.2	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.86	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.44 m³·mol⁻¹	ChemAxon
Polarizability	26.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	163.721	31661259
DarkChem	[M-H]-	158.226	31661259
DeepCCS	[M-2H]-	194.288	30932474
DeepCCS	[M+Na]+	170.353	30932474
AllCCS	[M+H]+	161.2	32859911
AllCCS	[M+H-H2O]+	157.8	32859911
AllCCS	[M+NH4]+	164.3	32859911
AllCCS	[M+Na]+	165.2	32859911
AllCCS	[M-H]-	160.2	32859911
AllCCS	[M+Na-2H]-	160.2	32859911
AllCCS	[M+HCOO]-	160.3	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.	3.67 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7973 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.26 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	202.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1030.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	75.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	165.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	261.6 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	297.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	761.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	631.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	163.0 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	965.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	192.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	519.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	254.3 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	312.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Biotin sulfone	[H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2	4357.2	Standard polar	33892256
Biotin sulfone	[H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2	2664.6	Standard non polar	33892256
Biotin sulfone	[H][C@]12CS(=O)(=O)[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2	2818.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Biotin sulfone,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O	2647.1	Semi standard non polar	33892256
Biotin sulfone,1TMS,isomer #2	C[Si](C)(C)N1C(=O)N[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21	2589.8	Semi standard non polar	33892256
Biotin sulfone,1TMS,isomer #3	C[Si](C)(C)N1C(=O)N[C@@H]2[C@H](CCCCC(=O)O)S(=O)(=O)C[C@@H]21	2590.9	Semi standard non polar	33892256
Biotin sulfone,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C	2596.2	Semi standard non polar	33892256
Biotin sulfone,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C	2570.9	Standard non polar	33892256
Biotin sulfone,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C	4895.4	Standard polar	33892256
Biotin sulfone,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C)[C@H]2CS1(=O)=O	2600.5	Semi standard non polar	33892256
Biotin sulfone,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C)[C@H]2CS1(=O)=O	2566.7	Standard non polar	33892256
Biotin sulfone,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C)[C@H]2CS1(=O)=O	4823.4	Standard polar	33892256
Biotin sulfone,2TMS,isomer #3	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21	2417.6	Semi standard non polar	33892256
Biotin sulfone,2TMS,isomer #3	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21	2589.5	Standard non polar	33892256
Biotin sulfone,2TMS,isomer #3	C[Si](C)(C)N1C(=O)N([Si](C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21	3966.5	Standard polar	33892256
Biotin sulfone,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2384.5	Semi standard non polar	33892256
Biotin sulfone,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	2681.6	Standard non polar	33892256
Biotin sulfone,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C)C(=O)N2[Si](C)(C)C	3614.9	Standard polar	33892256
Biotin sulfone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O	2905.0	Semi standard non polar	33892256
Biotin sulfone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)N[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21	2849.7	Semi standard non polar	33892256
Biotin sulfone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)N[C@@H]2[C@H](CCCCC(=O)O)S(=O)(=O)C[C@@H]21	2843.0	Semi standard non polar	33892256
Biotin sulfone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C(C)(C)C	3111.0	Semi standard non polar	33892256
Biotin sulfone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C(C)(C)C	3075.4	Standard non polar	33892256
Biotin sulfone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)NC(=O)N2[Si](C)(C)C(C)(C)C	4750.6	Standard polar	33892256
Biotin sulfone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS1(=O)=O	3113.2	Semi standard non polar	33892256
Biotin sulfone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS1(=O)=O	3074.6	Standard non polar	33892256
Biotin sulfone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@H]2NC(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS1(=O)=O	4702.5	Standard polar	33892256
Biotin sulfone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21	2890.6	Semi standard non polar	33892256
Biotin sulfone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21	3128.2	Standard non polar	33892256
Biotin sulfone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]2CS(=O)(=O)[C@@H](CCCCC(=O)O)[C@H]21	3835.7	Standard polar	33892256
Biotin sulfone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3100.4	Semi standard non polar	33892256
Biotin sulfone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3454.0	Standard non polar	33892256
Biotin sulfone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCC[C@H]1[C@@H]2[C@H](CS1(=O)=O)N([Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3607.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Biotin sulfone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9440000000-1c52a504c730b15049b3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biotin sulfone GC-MS (1 TMS) - 70eV, Positive	splash10-00xr-6970000000-30089da78cf0ca4f5efa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Biotin sulfone 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 - Biotin sulfone 10V, Positive-QTOF	splash10-056r-0090000000-c44a2d9a678137742bbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotin sulfone 20V, Positive-QTOF	splash10-0532-2790000000-73413860cfdb8bf97ca7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotin sulfone 40V, Positive-QTOF	splash10-0043-9620000000-d431dda06f942c88bb29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotin sulfone 10V, Negative-QTOF	splash10-004i-2390000000-adaa3c0f7ad790361a80	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotin sulfone 20V, Negative-QTOF	splash10-052g-9340000000-f26b2be172eef38fc87b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotin sulfone 40V, Negative-QTOF	splash10-0006-9100000000-ee2350bbdc53d81139e0	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotin sulfone 10V, Positive-QTOF	splash10-004i-0090000000-c08757af0593294271ee	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotin sulfone 20V, Positive-QTOF	splash10-0a6r-0190000000-6e408e98cc5ac169b089	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotin sulfone 40V, Positive-QTOF	splash10-0002-9300000000-5d1f8e0280a38b7bf585	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotin sulfone 10V, Negative-QTOF	splash10-004i-0090000000-014d3cba016fc21f50ed	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotin sulfone 20V, Negative-QTOF	splash10-056r-0090000000-2d6335dc30bf7a96f43c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Biotin sulfone 40V, Negative-QTOF	splash10-0059-5490000000-d899e19c8e3d05d6dcc1	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	0.00032 (0.00-0.00065) 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

FDB023428

KNApSAcK ID

Not Available

Chemspider ID

13628421

KEGG Compound ID

C20387

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 Biotin sulfone (HMDB0004818)

MOL for HMDB0004818 (Biotin sulfone)

3D MOL for HMDB0004818 (Biotin sulfone)

3D SDF for HMDB0004818 (Biotin sulfone)

3D-SDF for HMDB0004818 (Biotin sulfone)

PDB for HMDB0004818 (Biotin sulfone)

3D PDB for HMDB0004818 (Biotin sulfone)

SMILES for HMDB0004818 (Biotin sulfone)

INCHI for HMDB0004818 (Biotin sulfone)

Structure for HMDB0004818 (Biotin sulfone)

3D Structure for HMDB0004818 (Biotin sulfone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra