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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:39:03 UTC

Update Date

2021-09-26 22:59:51 UTC

HMDB ID

HMDB0249158

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Betamethasone 17-benzoate

Description

Betamethasone 17-benzoate belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review a significant number of articles have been published on Betamethasone 17-benzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Betamethasone 17-benzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Betamethasone 17-benzoate 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


  Mrv1652309112105392D          

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M  END

HMDB0249158
     RDKit          3D
Betamethasone 17-benzoate
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M  END


  Mrv1652309112105392D          

 36 40  0  0  0  0            999 V2000
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 30 31  1  0  0  0  0
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 27 32  1  0  0  0  0
 18 33  1  0  0  0  0
 16 34  1  0  0  0  0
 15 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249158

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1=CC=CC=C1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3

> <INCHI_KEY>
SOQJPQZCPBDOMF-UHFFFAOYSA-N

> <FORMULA>
C29H33FO6

> <MOLECULAR_WEIGHT>
496.575

> <EXACT_MASS>
496.226116946

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
51.85696250380015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl benzoate

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.176869528333334

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.016866634704634

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.403680316394784

> <JCHEM_PKA_STRONGEST_BASIC>
-3.330788044344195

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
132.3149

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249158
     RDKit          3D
Betamethasone 17-benzoate
 69 73  0  0  0  0  0  0  0  0999 V2000
    2.2100   -1.5779    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -1.7256    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.7588    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -0.9254    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -0.2704    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.3369    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -1.1280    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -1.1171   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -2.1194   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658   -2.1895   -2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -3.1295   -2.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -1.0388   -3.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602   -0.0251   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    0.0552   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    1.1859   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    0.4608   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    1.8038    0.0053 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    0.6051   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    1.7849   -2.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    0.8917   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    0.1509    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    1.0574    1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.5657    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    0.1424    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    1.2319    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    1.5688   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    2.0231    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    3.0992    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666    3.8733    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176    3.5741    1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    2.4867    2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    1.7068    1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -1.1730   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218   -0.9911   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -2.0715   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -2.6588   -2.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -2.5460    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -1.3190    3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106   -0.8393    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -2.7003    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -1.4975    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.8087    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -1.4865   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    0.4552    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.3038    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -2.3528    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.1335    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202   -1.9690    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329   -2.9765   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027   -1.0608   -4.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    0.7526   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    0.7730   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141    1.5407    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    2.0362   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.2583   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    1.6591   -3.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.9920   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.7566   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    0.4543    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    1.5088    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.9085    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    3.3844   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    4.7258   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    4.1722    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    2.2795    3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    0.8806    2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -1.5417   -2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -2.8849   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -3.5004   -3.1608 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 23 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 23  2  1  0
 32 27  1  0
 21  4  1  0
 16  5  1  0
 14  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  9 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  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       3.851  -2.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.501  -6.170   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.707  -7.128   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.068  -6.736   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.842  -8.259   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.307  -5.242   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.081  -4.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.276  -2.782   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.661  -4.905   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.466  -6.433   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.046  -7.028   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.179  -6.096   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.985  -4.568   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.436  -3.973   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   35  F   UNK     0      11.291  -5.332   0.000  0.00  0.00           F+0
HETATM   36  C   UNK     0      12.243  -5.363   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15   36                                             
CONECT   15   14    5   16   35                                             
CONECT   16   15   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17    4   19   33                                             
CONECT   19   18    2   20   24                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   18                                                            
CONECT   34   16                                                            
CONECT   35   15                                                            
CONECT   36   14                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0249158
HETATM    1  C1  UNL     1       2.210  -1.578   2.415  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.482  -1.726   1.118  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.025  -1.759   1.406  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.573  -0.925   0.352  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.908  -0.270   0.748  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.681  -1.337   1.407  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.170  -1.128   1.223  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.276  -1.117  -0.299  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.831  -2.119  -0.886  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.966  -2.189  -2.348  1.00  0.00           C  
HETATM   11  O1  UNL     1      -5.492  -3.130  -2.955  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.420  -1.039  -3.059  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.860  -0.025  -2.443  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.732   0.055  -1.002  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.754   1.186  -0.609  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.400   0.461  -0.432  1.00  0.00           C  
HETATM   17  F1  UNL     1      -2.571   1.804   0.005  1.00  0.00           F  
HETATM   18  C16 UNL     1      -1.382   0.605  -1.543  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.730   1.785  -2.267  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.028   0.892  -1.074  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.476   0.151   0.119  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.476   1.057   1.378  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.749  -0.566   0.136  1.00  0.00           C  
HETATM   24  O3  UNL     1       2.811   0.142   0.780  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.373   1.232   0.186  1.00  0.00           C  
HETATM   26  O4  UNL     1       2.924   1.569  -0.924  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.449   2.023   0.753  1.00  0.00           C  
HETATM   28  C23 UNL     1       4.933   3.099   0.050  1.00  0.00           C  
HETATM   29  C24 UNL     1       5.967   3.873   0.578  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.518   3.574   1.807  1.00  0.00           C  
HETATM   31  C26 UNL     1       6.010   2.487   2.488  1.00  0.00           C  
HETATM   32  C27 UNL     1       4.977   1.707   1.968  1.00  0.00           C  
HETATM   33  C28 UNL     1       2.276  -1.173  -1.082  1.00  0.00           C  
HETATM   34  O5  UNL     1       3.422  -0.991  -1.497  1.00  0.00           O  
HETATM   35  C29 UNL     1       1.437  -2.071  -1.902  1.00  0.00           C  
HETATM   36  O6  UNL     1       2.171  -2.659  -2.949  1.00  0.00           O  
HETATM   37  H1  UNL     1       2.682  -2.546   2.749  1.00  0.00           H  
HETATM   38  H2  UNL     1       1.532  -1.319   3.283  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.011  -0.839   2.418  1.00  0.00           H  
HETATM   40  H4  UNL     1       1.794  -2.700   0.682  1.00  0.00           H  
HETATM   41  H5  UNL     1      -0.246  -1.498   2.451  1.00  0.00           H  
HETATM   42  H6  UNL     1      -0.371  -2.809   1.266  1.00  0.00           H  
HETATM   43  H7  UNL     1      -0.771  -1.486  -0.545  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.611   0.455   1.585  1.00  0.00           H  
HETATM   45  H9  UNL     1      -2.491  -1.304   2.517  1.00  0.00           H  
HETATM   46  H10 UNL     1      -2.394  -2.353   1.017  1.00  0.00           H  
HETATM   47  H11 UNL     1      -4.469  -0.133   1.558  1.00  0.00           H  
HETATM   48  H12 UNL     1      -4.720  -1.969   1.637  1.00  0.00           H  
HETATM   49  H13 UNL     1      -5.233  -2.977  -0.309  1.00  0.00           H  
HETATM   50  H14 UNL     1      -4.503  -1.061  -4.168  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.513   0.753  -3.142  1.00  0.00           H  
HETATM   52  H16 UNL     1      -5.769   0.773  -0.591  1.00  0.00           H  
HETATM   53  H17 UNL     1      -4.514   1.541   0.413  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.608   2.036  -1.298  1.00  0.00           H  
HETATM   55  H19 UNL     1      -1.349  -0.258  -2.207  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.262   1.659  -3.142  1.00  0.00           H  
HETATM   57  H21 UNL     1       0.028   1.992  -0.788  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.645   0.757  -2.002  1.00  0.00           H  
HETATM   59  H23 UNL     1       0.271   0.454   2.295  1.00  0.00           H  
HETATM   60  H24 UNL     1       1.466   1.509   1.558  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.217   1.909   1.248  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.543   3.384  -0.917  1.00  0.00           H  
HETATM   63  H27 UNL     1       6.324   4.726  -0.016  1.00  0.00           H  
HETATM   64  H28 UNL     1       7.323   4.172   2.224  1.00  0.00           H  
HETATM   65  H29 UNL     1       6.466   2.279   3.452  1.00  0.00           H  
HETATM   66  H30 UNL     1       4.651   0.881   2.577  1.00  0.00           H  
HETATM   67  H31 UNL     1       0.614  -1.542  -2.422  1.00  0.00           H  
HETATM   68  H32 UNL     1       1.029  -2.885  -1.267  1.00  0.00           H  
HETATM   69  H33 UNL     1       1.692  -3.500  -3.161  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   23   40
CONECT    3    4   41   42
CONECT    4    5   21   43
CONECT    5    6   16   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9    9   14
CONECT    9   10   49
CONECT   10   11   11   12
CONECT   12   13   13   50
CONECT   13   14   51
CONECT   14   15   16
CONECT   15   52   53   54
CONECT   16   17   18
CONECT   18   19   20   55
CONECT   19   56
CONECT   20   21   57   58
CONECT   21   22   23
CONECT   22   59   60   61
CONECT   23   24   33
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   28   32
CONECT   28   29   62
CONECT   29   30   30   63
CONECT   30   31   64
CONECT   31   32   32   65
CONECT   32   66
CONECT   33   34   34   35
CONECT   35   36   67   68
CONECT   36   69
END

HMDB0249158
     RDKit          3D
Betamethasone 17-benzoate
 69 73  0  0  0  0  0  0  0  0999 V2000
    2.2100   -1.5779    2.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -1.7256    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252   -1.7588    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -0.9254    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080   -0.2704    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.3369    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -1.1280    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -1.1171   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -2.1194   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658   -2.1895   -2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -3.1295   -2.9550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4202   -1.0388   -3.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602   -0.0251   -2.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    0.0552   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    1.1859   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996    0.4608   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    1.8038    0.0053 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    0.6051   -1.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7299    1.7849   -2.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    0.8917   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    0.1509    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    1.0574    1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488   -0.5657    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    0.1424    0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    1.2319    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    1.5688   -0.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4495    2.0231    0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    3.0992    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666    3.8733    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176    3.5741    1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    2.4867    2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9768    1.7068    1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -1.1730   -1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218   -0.9911   -1.4971 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372   -2.0715   -1.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1708   -2.6588   -2.9487 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820   -2.5460    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -1.3190    3.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106   -0.8393    2.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940   -2.7003    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -1.4975    2.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.8087    1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -1.4865   -0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110    0.4552    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -1.3038    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -2.3528    1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687   -0.1335    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202   -1.9690    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2329   -2.9765   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027   -1.0608   -4.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    0.7526   -3.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7685    0.7730   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141    1.5407    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    2.0362   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -0.2583   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    1.6591   -3.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0284    1.9920   -0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447    0.7566   -2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    0.4543    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660    1.5088    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.9085    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    3.3844   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236    4.7258   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    4.1722    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    2.2795    3.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    0.8806    2.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -1.5417   -2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -2.8849   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -3.5004   -3.1608 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 23 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 23  2  1  0
 32 27  1  0
 21  4  1  0
 16  5  1  0
 14  8  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  9 49  1  0
 12 50  1  0
 13 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 28 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Betamethasone 17-benzoic acid	Generator
Betamethasone benzoate	HMDB

Chemical Formula

C₂₉H₃₃FO₆

Average Molecular Weight

496.575

Monoisotopic Molecular Weight

496.226116946

IUPAC Name

1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl benzoate

Traditional Name

1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1=CC=CC=C1)C(=O)CO

InChI Identifier

InChI=1S/C29H33FO6/c1-17-13-22-21-10-9-19-14-20(32)11-12-26(19,2)28(21,30)23(33)15-27(22,3)29(17,24(34)16-31)36-25(35)18-7-5-4-6-8-18/h4-8,11-12,14,17,21-23,31,33H,9-10,13,15-16H2,1-3H3

InChI Key

SOQJPQZCPBDOMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
20-oxosteroid
Steroid ester
Pregnane-skeleton
3-oxo-delta-1,4-steroid
3-oxosteroid
9-halo-steroid
Halo-steroid
Oxosteroid
11-hydroxysteroid
Delta-1,4-steroid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Alpha-hydroxy ketone
Cyclic alcohol
Halohydrin
Secondary alcohol
Carboxylic acid ester
Fluorohydrin
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carbonyl group
Organic oxide
Organohalogen compound
Organofluoride
Organooxygen compound
Alkyl halide
Primary alcohol
Alcohol
Hydrocarbon derivative
Alkyl fluoride
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.75	ALOGPS
logP	4.18	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.4	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.31 m³·mol⁻¹	ChemAxon
Polarizability	51.86 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M+H]+	214.174	30932474
DeepCCS	[M-H]-	211.779	30932474
DeepCCS	[M-2H]-	244.662	30932474
DeepCCS	[M+Na]+	220.467	30932474
AllCCS	[M+H]+	216.8	32859911
AllCCS	[M+H-H2O]+	215.0	32859911
AllCCS	[M+NH4]+	218.5	32859911
AllCCS	[M+Na]+	218.9	32859911
AllCCS	[M-H]-	213.4	32859911
AllCCS	[M+Na-2H]-	214.9	32859911
AllCCS	[M+HCOO]-	216.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	18.4953 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.49 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3629.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	319.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	236.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	192.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	277.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	869.0 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	810.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	87.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1577.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	646.9 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	1985.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	509.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	584.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	202.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	302.6 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	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Betamethasone 17-benzoate	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1=CC=CC=C1)C(=O)CO	4753.1	Standard polar	33892256
Betamethasone 17-benzoate	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1=CC=CC=C1)C(=O)CO	3533.6	Standard non polar	33892256
Betamethasone 17-benzoate	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1=CC=CC=C1)C(=O)CO	3861.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Betamethasone 17-benzoate,3TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(OC(=O)C1=CC=CC=C1)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3725.8	Semi standard non polar	33892256
Betamethasone 17-benzoate,3TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(OC(=O)C1=CC=CC=C1)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3772.6	Standard non polar	33892256
Betamethasone 17-benzoate,3TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(OC(=O)C1=CC=CC=C1)C(=CO[Si](C)(C)C)O[Si](C)(C)C	4279.4	Standard polar	33892256
Betamethasone 17-benzoate,3TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(OC(=O)C1=CC=CC=C1)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4435.8	Semi standard non polar	33892256
Betamethasone 17-benzoate,3TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(OC(=O)C1=CC=CC=C1)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4358.4	Standard non polar	33892256
Betamethasone 17-benzoate,3TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(OC(=O)C1=CC=CC=C1)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4457.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7961300000-d1b1b2a50e5340ae17c5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone 17-benzoate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - Betamethasone 17-benzoate 10V, Positive-QTOF	splash10-002b-0003900000-02bb047bc149ac7e52a0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 17-benzoate 20V, Positive-QTOF	splash10-0a6s-0531900000-0150a4e3525f8f5a5b24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 17-benzoate 40V, Positive-QTOF	splash10-0a4i-3910000000-b7acfbb8eb428650c52c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 17-benzoate 10V, Negative-QTOF	splash10-014i-0000900000-29e9a3227271825274eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 17-benzoate 20V, Negative-QTOF	splash10-004i-9300100000-79c631d6c818b75ce25d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone 17-benzoate 40V, Negative-QTOF	splash10-004i-9000000000-3d1683f8a7c71fde2c6f	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

496786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

571358

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 Betamethasone 17-benzoate (HMDB0249158)

MOL for HMDB0249158 (Betamethasone 17-benzoate)

3D MOL for HMDB0249158 (Betamethasone 17-benzoate)

3D SDF for HMDB0249158 (Betamethasone 17-benzoate)

3D-SDF for HMDB0249158 (Betamethasone 17-benzoate)

PDB for HMDB0249158 (Betamethasone 17-benzoate)

3D PDB for HMDB0249158 (Betamethasone 17-benzoate)

SMILES for HMDB0249158 (Betamethasone 17-benzoate)

INCHI for HMDB0249158 (Betamethasone 17-benzoate)

Structure for HMDB0249158 (Betamethasone 17-benzoate)

3D Structure for HMDB0249158 (Betamethasone 17-benzoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra