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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:39:24 UTC

Update Date

2021-09-26 22:59:51 UTC

HMDB ID

HMDB0249163

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Betamethasone phosphate

Description

Betamethasone phosphate, also known as bentelan or rinderone, belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a significant number of articles have been published on Betamethasone phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Betamethasone phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Betamethasone phosphate 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          

 32 35  0  0  0  0            999 V2000
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -3.4461    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -4.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328   -3.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6040   -3.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -2.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
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  2 19  1  0  0  0  0
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 16 30  1  0  0  0  0
 15 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END

HMDB0249163
     RDKit          3D
Betamethasone phosphate
 62 65  0  0  0  0  0  0  0  0999 V2000
    2.2571   -3.1306   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -2.0212    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -2.0505    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -0.6889    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -0.6108    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -1.7185   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -1.6457   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136   -0.2546   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -0.0947   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    1.2136   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066    1.3416   -3.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    2.3571   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    2.1829   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.9095    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    0.7346    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    0.6547   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.4680   -1.4310 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    1.7915    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    2.1845    1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.3321   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    0.2271    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    0.9045    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -0.6576    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.2086   -1.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -0.6277    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096   -0.9751    1.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -0.1524   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    0.2299   -1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.7397   -2.1204 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5353    0.3078   -3.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563    0.1032   -1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    2.4232   -2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -3.0370    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -3.1817   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6271   -1.4325   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2121   -0.9805   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4196    3.0911    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    1.4398    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0584    0.9709    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    2.6351   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    3.1601    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    1.0295   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    2.2028    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    1.2103    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.7977    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.1640    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.9164   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0639   -1.0414   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9553    0.5241   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3702    2.7222   -1.5284 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
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 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
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 29 30  2  0
 29 31  1  0
 29 32  1  0
 23  2  1  0
 21  4  1  0
 16  5  1  0
 14  8  1  0
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  2 36  1  0
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 22 56  1  0
 22 57  1  0
 24 58  1  0
 27 59  1  0
 27 60  1  0
 31 61  1  0
 32 62  1  0
M  END

  Mrv1652309112105392D          

 32 35  0  0  0  0            999 V2000
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3074   -2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -3.6268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0328   -3.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9469   -3.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5585   -2.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 14 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249163

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)

> <INCHI_KEY>
VQODGRNSFPNSQE-UHFFFAOYSA-N

> <FORMULA>
C22H30FO8P

> <MOLECULAR_WEIGHT>
472.446

> <EXACT_MASS>
472.166233087

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.41283389419567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.5580036483333337

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.205802584815852

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.17568604353905

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393377247435023

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
113.36579999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249163
     RDKit          3D
Betamethasone phosphate
 62 65  0  0  0  0  0  0  0  0999 V2000
    2.2571   -3.1306   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -2.0212    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -2.0505    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -0.6889    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -0.6108    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -1.7185   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -1.6457   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136   -0.2546   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -0.0947   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    1.2136   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066    1.3416   -3.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    2.3571   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    2.1829   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.9095    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    0.7346    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    0.6547   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.4680   -1.4310 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    1.7915    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    2.1845    1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.3321   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    0.2271    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    0.9045    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -0.6576    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.2086   -1.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -0.6277    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096   -0.9751    1.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -0.1524   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    0.2299   -1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.7397   -2.1204 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5353    0.3078   -3.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563    0.1032   -1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    2.4232   -2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -3.0370    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -3.1817   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -4.0736    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -2.1271   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -2.8899    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -2.1222    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.4613    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -0.7476    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -1.4325   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -2.7261    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -1.9158    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -2.3148   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -0.9805   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    3.3494   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    3.0911    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    1.4398    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -0.2571    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    0.9709    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    2.6351   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    3.1601    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    1.0295   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    2.2028    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    1.2103    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.7977    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.1640    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.9164   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    0.6589    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639   -1.0414   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9553    0.5241   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3702    2.7222   -1.5284 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
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 23  2  1  0
 21  4  1  0
 16  5  1  0
 14  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 27 59  1  0
 27 60  1  0
 31 61  1  0
 32 62  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       4.307  -5.242   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.112  -6.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.081  -4.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.661  -4.905   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0       1.466  -6.433   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0       1.272  -7.960   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -0.061  -6.238   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.994  -6.627   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.501  -6.170   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   31  F   UNK     0      11.291  -5.332   0.000  0.00  0.00           F+0
HETATM   32  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   32                                             
CONECT   15   14    5   16   31                                             
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17    4   19   29                                             
CONECT   19   18    2   20   28                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   19                                                            
CONECT   29   18                                                            
CONECT   30   16                                                            
CONECT   31   15                                                            
CONECT   32   14                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0249163
HETATM    1  C1  UNL     1       2.257  -3.131  -0.050  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.235  -2.021   0.027  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.432  -2.051   1.278  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.223  -0.689   1.300  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.575  -0.611   0.713  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.977  -1.718  -0.222  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.506  -1.646  -0.353  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.914  -0.255  -0.706  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.783  -0.095  -1.654  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.258   1.214  -2.102  1.00  0.00           C  
HETATM   11  O1  UNL     1      -6.107   1.342  -3.025  1.00  0.00           O  
HETATM   12  C11 UNL     1      -4.682   2.357  -1.405  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.811   2.183  -0.450  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.339   0.909   0.016  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.824   0.735   1.478  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.855   0.655  -0.060  1.00  0.00           C  
HETATM   17  F1  UNL     1      -1.597   0.468  -1.431  1.00  0.00           F  
HETATM   18  C16 UNL     1      -0.977   1.792   0.330  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.074   2.184   1.629  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.412   1.332  -0.095  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.842   0.227   0.806  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.606   0.905   1.960  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.839  -0.658   0.036  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.950  -0.209  -1.270  1.00  0.00           O  
HETATM   25  C21 UNL     1       3.184  -0.628   0.671  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.410  -0.975   1.818  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.372  -0.152  -0.092  1.00  0.00           C  
HETATM   28  O5  UNL     1       4.084   0.230  -1.376  1.00  0.00           O  
HETATM   29  P1  UNL     1       5.496   0.740  -2.120  1.00  0.00           P  
HETATM   30  O6  UNL     1       5.535   0.308  -3.570  1.00  0.00           O  
HETATM   31  O7  UNL     1       6.856   0.103  -1.346  1.00  0.00           O  
HETATM   32  O8  UNL     1       5.568   2.423  -2.005  1.00  0.00           O  
HETATM   33  H1  UNL     1       3.069  -3.037   0.678  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.634  -3.182  -1.083  1.00  0.00           H  
HETATM   35  H3  UNL     1       1.718  -4.074   0.191  1.00  0.00           H  
HETATM   36  H4  UNL     1       0.625  -2.127  -0.904  1.00  0.00           H  
HETATM   37  H5  UNL     1      -0.234  -2.890   1.417  1.00  0.00           H  
HETATM   38  H6  UNL     1       1.180  -2.122   2.125  1.00  0.00           H  
HETATM   39  H7  UNL     1      -0.314  -0.461   2.411  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.312  -0.748   1.545  1.00  0.00           H  
HETATM   41  H9  UNL     1      -1.627  -1.432  -1.259  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.741  -2.726   0.073  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.992  -1.916   0.589  1.00  0.00           H  
HETATM   44  H12 UNL     1      -3.871  -2.315  -1.145  1.00  0.00           H  
HETATM   45  H13 UNL     1      -5.212  -0.980  -2.178  1.00  0.00           H  
HETATM   46  H14 UNL     1      -5.024   3.349  -1.732  1.00  0.00           H  
HETATM   47  H15 UNL     1      -3.420   3.091   0.021  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.700   1.440   1.635  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.239  -0.257   1.671  1.00  0.00           H  
HETATM   50  H18 UNL     1      -3.058   0.971   2.206  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.220   2.635  -0.382  1.00  0.00           H  
HETATM   52  H20 UNL     1      -0.906   3.160   1.684  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.320   1.029  -1.160  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.085   2.203   0.010  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.618   1.210   1.637  1.00  0.00           H  
HETATM   56  H24 UNL     1       1.108   1.798   2.332  1.00  0.00           H  
HETATM   57  H25 UNL     1       1.614   0.164   2.781  1.00  0.00           H  
HETATM   58  H26 UNL     1       2.026  -0.916  -1.939  1.00  0.00           H  
HETATM   59  H27 UNL     1       4.908   0.659   0.438  1.00  0.00           H  
HETATM   60  H28 UNL     1       5.064  -1.041  -0.159  1.00  0.00           H  
HETATM   61  H29 UNL     1       6.955   0.524  -0.457  1.00  0.00           H  
HETATM   62  H30 UNL     1       6.370   2.722  -1.528  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   23   36
CONECT    3    4   37   38
CONECT    4    5   21   39
CONECT    5    6   16   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9    9   14
CONECT    9   10   45
CONECT   10   11   11   12
CONECT   12   13   13   46
CONECT   13   14   47
CONECT   14   15   16
CONECT   15   48   49   50
CONECT   16   17   18
CONECT   18   19   20   51
CONECT   19   52
CONECT   20   21   53   54
CONECT   21   22   23
CONECT   22   55   56   57
CONECT   23   24   25
CONECT   24   58
CONECT   25   26   26   27
CONECT   27   28   59   60
CONECT   28   29
CONECT   29   30   30   31   32
CONECT   31   61
CONECT   32   62
END

HMDB0249163
     RDKit          3D
Betamethasone phosphate
 62 65  0  0  0  0  0  0  0  0999 V2000
    2.2571   -3.1306   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347   -2.0212    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4321   -2.0505    1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -0.6889    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -0.6108    0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9768   -1.7185   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -1.6457   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136   -0.2546   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -0.0947   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2582    1.2136   -2.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1066    1.3416   -3.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6818    2.3571   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107    2.1829   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394    0.9095    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245    0.7346    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    0.6547   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    0.4680   -1.4310 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9768    1.7915    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    2.1845    1.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120    1.3321   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    0.2271    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    0.9045    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -0.6576    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -0.2086   -1.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -0.6277    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096   -0.9751    1.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -0.1524   -0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836    0.2299   -1.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4963    0.7397   -2.1204 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.5353    0.3078   -3.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563    0.1032   -1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5676    2.4232   -2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0685   -3.0370    0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -3.1817   -1.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -4.0736    0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -2.1271   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2340   -2.8899    1.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799   -2.1222    2.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3145   -0.4613    2.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122   -0.7476    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -1.4325   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -2.7261    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -1.9158    0.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8707   -2.3148   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2121   -0.9805   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    3.3494   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    3.0911    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    1.4398    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -0.2571    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0584    0.9709    2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203    2.6351   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    3.1601    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    1.0295   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    2.2028    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    1.2103    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    1.7977    2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    0.1640    2.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -0.9164   -1.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    0.6589    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639   -1.0414   -0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9553    0.5241   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3702    2.7222   -1.5284 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
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 23  2  1  0
 21  4  1  0
 16  5  1  0
 14  8  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  9 45  1  0
 12 46  1  0
 13 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 18 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 24 58  1  0
 27 59  1  0
 27 60  1  0
 31 61  1  0
 32 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Betamethasone phosphoric acid	Generator
(2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl}-2-oxoethoxy)phosphonate	HMDB
Bentelan	HMDB
Celestone phosphate	HMDB
Rinderone	HMDB
Betamethason sodium phosphate	HMDB
Betamethasone 21-phosphate	HMDB
Betamethasone disodium phosphate	HMDB
Betamethasone disodium phosphate, (11beta)-isomer	HMDB
Betamethasone sodium phosphate	HMDB
Betamethasone sodium phosphate, (11beta,16beta)-isomer	HMDB

Chemical Formula

C₂₂H₃₀FO₈P

Average Molecular Weight

472.446

Monoisotopic Molecular Weight

472.166233087

IUPAC Name

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

Traditional Name

2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)

InChI Key

VQODGRNSFPNSQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
9-halo-steroid
Halo-steroid
Oxosteroid
Hydroxysteroid
Delta-1,4-steroid
Glycerone phosphate
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Halohydrin
Secondary alcohol
Cyclic ketone
Fluorohydrin
Ketone
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organohalogen compound
Organofluoride
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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 (HMDB: HMDB0249163)

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	1.21	ALOGPS
logP	1.56	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.18	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.37 m³·mol⁻¹	ChemAxon
Polarizability	45.41 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	206.346	30932474
DeepCCS	[M-H]-	203.988	30932474
DeepCCS	[M-2H]-	237.185	30932474
DeepCCS	[M+Na]+	212.439	30932474
AllCCS	[M+H]+	206.6	32859911
AllCCS	[M+H-H2O]+	204.6	32859911
AllCCS	[M+NH4]+	208.4	32859911
AllCCS	[M+Na]+	208.9	32859911
AllCCS	[M-H]-	206.3	32859911
AllCCS	[M+Na-2H]-	207.4	32859911
AllCCS	[M+HCOO]-	208.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Betamethasone phosphate,1TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O	3865.4	Semi standard non polar	33892256
Betamethasone phosphate,1TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O	3620.5	Standard non polar	33892256
Betamethasone phosphate,1TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O	4460.8	Standard polar	33892256
Betamethasone phosphate,1TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O	3895.7	Semi standard non polar	33892256
Betamethasone phosphate,1TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O	3667.9	Standard non polar	33892256
Betamethasone phosphate,1TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O	4457.4	Standard polar	33892256
Betamethasone phosphate,1TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C	3970.2	Semi standard non polar	33892256
Betamethasone phosphate,1TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C	3688.8	Standard non polar	33892256
Betamethasone phosphate,1TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C	4339.1	Standard polar	33892256
Betamethasone phosphate,1TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C	3853.5	Semi standard non polar	33892256
Betamethasone phosphate,1TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C	3580.6	Standard non polar	33892256
Betamethasone phosphate,1TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C	4499.7	Standard polar	33892256
Betamethasone phosphate,2TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O	3799.0	Semi standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O	3694.8	Standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O	4295.8	Standard polar	33892256
Betamethasone phosphate,2TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C	3875.1	Semi standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C	3683.0	Standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C	4223.0	Standard polar	33892256
Betamethasone phosphate,2TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C	3705.9	Semi standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C	3599.2	Standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C	4389.1	Standard polar	33892256
Betamethasone phosphate,2TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	3923.3	Semi standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	3760.8	Standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	4203.4	Standard polar	33892256
Betamethasone phosphate,2TMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	3803.0	Semi standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	3655.5	Standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	4370.8	Standard polar	33892256
Betamethasone phosphate,2TMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3934.2	Semi standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3795.5	Standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4127.4	Standard polar	33892256
Betamethasone phosphate,2TMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3797.1	Semi standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3709.5	Standard non polar	33892256
Betamethasone phosphate,2TMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	4298.7	Standard polar	33892256
Betamethasone phosphate,3TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	3795.0	Semi standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	3721.0	Standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C	4042.5	Standard polar	33892256
Betamethasone phosphate,3TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	3633.5	Semi standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	3646.3	Standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C	4213.4	Standard polar	33892256
Betamethasone phosphate,3TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3814.2	Semi standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3760.9	Standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4008.3	Standard polar	33892256
Betamethasone phosphate,3TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3654.8	Semi standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3677.6	Standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	4174.3	Standard polar	33892256
Betamethasone phosphate,3TMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3884.6	Semi standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3856.6	Standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3963.9	Standard polar	33892256
Betamethasone phosphate,3TMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3756.7	Semi standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3767.5	Standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	4139.8	Standard polar	33892256
Betamethasone phosphate,3TMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3712.1	Semi standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3819.3	Standard non polar	33892256
Betamethasone phosphate,3TMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	4089.8	Standard polar	33892256
Betamethasone phosphate,4TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3739.4	Semi standard non polar	33892256
Betamethasone phosphate,4TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3779.0	Standard non polar	33892256
Betamethasone phosphate,4TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3804.4	Standard polar	33892256
Betamethasone phosphate,4TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3596.1	Semi standard non polar	33892256
Betamethasone phosphate,4TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3709.5	Standard non polar	33892256
Betamethasone phosphate,4TMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3982.1	Standard polar	33892256
Betamethasone phosphate,4TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3579.6	Semi standard non polar	33892256
Betamethasone phosphate,4TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3753.1	Standard non polar	33892256
Betamethasone phosphate,4TMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3962.1	Standard polar	33892256
Betamethasone phosphate,4TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3681.1	Semi standard non polar	33892256
Betamethasone phosphate,4TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3860.7	Standard non polar	33892256
Betamethasone phosphate,4TMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3901.6	Standard polar	33892256
Betamethasone phosphate,5TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3563.2	Semi standard non polar	33892256
Betamethasone phosphate,5TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3784.8	Standard non polar	33892256
Betamethasone phosphate,5TMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC2(C)C1(O[Si](C)(C)C)C(=COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3766.2	Standard polar	33892256
Betamethasone phosphate,1TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O	4117.0	Semi standard non polar	33892256
Betamethasone phosphate,1TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O	3882.6	Standard non polar	33892256
Betamethasone phosphate,1TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O	4576.4	Standard polar	33892256
Betamethasone phosphate,1TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O	4141.7	Semi standard non polar	33892256
Betamethasone phosphate,1TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O	3924.5	Standard non polar	33892256
Betamethasone phosphate,1TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O	4549.3	Standard polar	33892256
Betamethasone phosphate,1TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4188.9	Semi standard non polar	33892256
Betamethasone phosphate,1TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3935.7	Standard non polar	33892256
Betamethasone phosphate,1TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4455.8	Standard polar	33892256
Betamethasone phosphate,1TBDMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4085.5	Semi standard non polar	33892256
Betamethasone phosphate,1TBDMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3833.2	Standard non polar	33892256
Betamethasone phosphate,1TBDMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4608.2	Standard polar	33892256
Betamethasone phosphate,2TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O	4300.5	Semi standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O	4167.8	Standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O	4426.0	Standard polar	33892256
Betamethasone phosphate,2TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4325.6	Semi standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4148.4	Standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4384.9	Standard polar	33892256
Betamethasone phosphate,2TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4182.6	Semi standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4063.2	Standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4554.7	Standard polar	33892256
Betamethasone phosphate,2TBDMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4376.5	Semi standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4216.7	Standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4343.0	Standard polar	33892256
Betamethasone phosphate,2TBDMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4262.3	Semi standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4114.0	Standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4514.9	Standard polar	33892256
Betamethasone phosphate,2TBDMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4374.0	Semi standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4241.6	Standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4329.9	Standard polar	33892256
Betamethasone phosphate,2TBDMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4229.3	Semi standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4162.6	Standard non polar	33892256
Betamethasone phosphate,2TBDMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4481.6	Standard polar	33892256
Betamethasone phosphate,3TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4471.1	Semi standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4359.2	Standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #1	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4207.3	Standard polar	33892256
Betamethasone phosphate,3TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4338.3	Semi standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4283.5	Standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #2	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	4374.7	Standard polar	33892256
Betamethasone phosphate,3TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4447.0	Semi standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4393.3	Standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #3	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4233.0	Standard polar	33892256
Betamethasone phosphate,3TBDMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4310.4	Semi standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4310.5	Standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #4	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC2(C)C1(O)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4378.2	Standard polar	33892256
Betamethasone phosphate,3TBDMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4526.2	Semi standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4477.9	Standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #5	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4167.3	Standard polar	33892256
Betamethasone phosphate,3TBDMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4393.0	Semi standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4391.6	Standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #6	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O[Si](C)(C)C(C)(C)C)C(=COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4318.9	Standard polar	33892256
Betamethasone phosphate,3TBDMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4347.7	Semi standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4440.2	Standard non polar	33892256
Betamethasone phosphate,3TBDMS,isomer #7	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4329.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ym-2960100000-908013f80753e6d7f380	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Betamethasone phosphate 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 - Betamethasone phosphate 10V, Positive-QTOF	splash10-0pi0-0008900000-778946d4fc8b862dba6c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone phosphate 20V, Positive-QTOF	splash10-05i1-1327900000-12d1c0ddbc37c78d4826	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone phosphate 40V, Positive-QTOF	splash10-0kh0-2944100000-a8b42fae86e7e4284fca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone phosphate 10V, Negative-QTOF	splash10-00di-1000900000-a724eb79aca7804286cd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone phosphate 20V, Negative-QTOF	splash10-004i-9000000000-ddebc2d3b1052149cec4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Betamethasone phosphate 40V, Negative-QTOF	splash10-004i-9000000000-f8c6353c9758f1450f35	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

2277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Betamethasone phosphate

METLIN ID

Not Available

PubChem Compound

2367

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 phosphate (HMDB0249163)

MOL for HMDB0249163 (Betamethasone phosphate)

3D MOL for HMDB0249163 (Betamethasone phosphate)

3D SDF for HMDB0249163 (Betamethasone phosphate)

3D-SDF for HMDB0249163 (Betamethasone phosphate)

PDB for HMDB0249163 (Betamethasone phosphate)

3D PDB for HMDB0249163 (Betamethasone phosphate)

SMILES for HMDB0249163 (Betamethasone phosphate)

INCHI for HMDB0249163 (Betamethasone phosphate)

Structure for HMDB0249163 (Betamethasone phosphate)

3D Structure for HMDB0249163 (Betamethasone phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra