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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-31 18:57:02 UTC

Update Date

2021-09-26 22:48:58 UTC

HMDB ID

HMDB0242500

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(22R)-Budesonide

Description

11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one 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 very few articles have been published on 11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (22r)-budesonide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (22R)-Budesonide 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


  Mrv1652308312121072D          

 31 35  0  0  0  0            999 V2000
    2.7398   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -3.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -3.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -3.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    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  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
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  9 19  1  0  0  0  0
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  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
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  4 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 22 29  1  0  0  0  0
 20 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END

HMDB0242502
     RDKit          3D
(22S)-Budesonide
 65 69  0  0  0  0  0  0  0  0999 V2000
    3.9632    0.3563   -5.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    0.1099   -3.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    0.8636   -2.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    0.6776   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965   -0.6507   -1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.7533   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.8257   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.3912   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    0.1203   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    1.3765   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    1.1094   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.3456   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759   -1.0560   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -2.4817   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183   -3.1214   -1.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -3.1124    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -2.3715    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -0.9437    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -0.2391    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -0.8483    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -0.7223    2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -2.0190    2.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.0480    2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.7862    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    2.2718    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    0.6497    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.9984    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.8772    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.3916    2.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    0.8582    3.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206    1.3677   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4682    1.2888   -5.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9979   -0.9804   -3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    1.9561   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2096    1.0565   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1684    1.2331   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7077   -2.6621    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.6237    3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.7713    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    2.4584    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4360   -0.7045    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    1.8545    3.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END


  Mrv1652308312121072D          

 31 35  0  0  0  0            999 V2000
    2.7398   -1.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242500

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3

> <INCHI_KEY>
VOVIALXJUBGFJZ-UHFFFAOYSA-N

> <FORMULA>
C25H34O6

> <MOLECULAR_WEIGHT>
430.541

> <EXACT_MASS>
430.235538815

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.33368117415826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.733890000333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.912605263885133

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.743137811958874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851415360050529

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
116.10979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242502
     RDKit          3D
(22S)-Budesonide
 65 69  0  0  0  0  0  0  0  0999 V2000
    3.9632    0.3563   -5.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    0.1099   -3.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    0.8636   -2.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    0.6776   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965   -0.6507   -1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.7533   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.8257   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.3912   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    0.1203   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    1.3765   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    1.1094   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.3456   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759   -1.0560   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -2.4817   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183   -3.1214   -1.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -3.1124    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -2.3715    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -0.9437    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -0.2391    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -0.8483    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -0.7223    2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -2.0190    2.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.0480    2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.7862    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    2.2718    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    0.6497    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.9984    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.8772    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.3916    2.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    0.8582    3.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206    1.3677   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -0.5351   -5.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    1.2888   -5.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.4631   -5.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    0.3620   -3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -0.9804   -3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    1.9561   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    0.6243   -3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    1.0565   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -1.5409    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -0.8164   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -1.7815   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    1.2331   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.3694   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.9484    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    2.0824   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    1.3106   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.7482    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -0.5284   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238   -4.1536    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -2.8513    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.7690    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998   -0.0567    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -0.7789    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -1.8678    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -0.2648    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -2.6621    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.6237    3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.7713    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    2.4584    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    2.8108    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    2.7482    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    0.6579    3.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -0.7045    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    1.8545    3.3756 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 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
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31  4  1  0
 26  6  1  0
 24  8  1  0
 20  9  1  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
M  END

HEADER    PROTEIN                                 31-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-AUG-21         0                                  
HETATM    1  C   UNK     0       5.114  -2.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.647  -3.945   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.684  -5.083   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.338  -5.779   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.996  -6.506   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.247  -7.404   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.858  -7.542   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.390  -7.075   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.888  -6.661   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.555  -7.465   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19   31                                             
CONECT   19   18    9   20                                                  
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21    8   23   29                                             
CONECT   23   22    6   24   25                                             
CONECT   24   23    4                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   22                                                            
CONECT   30   20                                                            
CONECT   31   18                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0242502
HETATM    1  C1  UNL     1       3.963   0.356  -5.131  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.160   0.110  -3.649  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.106   0.864  -2.887  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.223   0.678  -1.401  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.097  -0.651  -1.062  1.00  0.00           O  
HETATM    6  C5  UNL     1       2.142  -0.753  -0.053  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.796  -0.826  -0.755  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.003   0.391  -0.331  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.450   0.120  -0.233  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.287   1.377  -0.231  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.737   1.109  -0.468  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.971  -0.346  -0.169  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.776  -1.056  -0.922  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.054  -2.482  -0.689  1.00  0.00           C  
HETATM   15  O2  UNL     1      -5.818  -3.121  -1.420  1.00  0.00           O  
HETATM   16  C14 UNL     1      -4.388  -3.112   0.443  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.596  -2.372   1.167  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.289  -0.944   0.968  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.790  -0.239   2.216  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.760  -0.848   0.837  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.043  -0.722   2.111  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.843  -2.019   2.663  1.00  0.00           O  
HETATM   23  C20 UNL     1       0.279  -0.048   2.118  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.669   0.786   0.975  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.454   2.272   1.215  1.00  0.00           C  
HETATM   26  C23 UNL     1       2.111   0.650   0.516  1.00  0.00           C  
HETATM   27  C24 UNL     1       3.151   0.998   1.435  1.00  0.00           C  
HETATM   28  O4  UNL     1       3.965   1.877   1.101  1.00  0.00           O  
HETATM   29  C25 UNL     1       3.342   0.392   2.758  1.00  0.00           C  
HETATM   30  O5  UNL     1       4.527   0.858   3.374  1.00  0.00           O  
HETATM   31  O6  UNL     1       2.221   1.368  -0.711  1.00  0.00           O  
HETATM   32  H1  UNL     1       4.317  -0.535  -5.688  1.00  0.00           H  
HETATM   33  H2  UNL     1       4.468   1.289  -5.458  1.00  0.00           H  
HETATM   34  H3  UNL     1       2.872   0.463  -5.312  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.180   0.362  -3.311  1.00  0.00           H  
HETATM   36  H5  UNL     1       3.998  -0.980  -3.493  1.00  0.00           H  
HETATM   37  H6  UNL     1       3.293   1.956  -3.107  1.00  0.00           H  
HETATM   38  H7  UNL     1       2.115   0.624  -3.293  1.00  0.00           H  
HETATM   39  H8  UNL     1       4.210   1.056  -1.067  1.00  0.00           H  
HETATM   40  H9  UNL     1       2.316  -1.541   0.674  1.00  0.00           H  
HETATM   41  H10 UNL     1       0.870  -0.816  -1.846  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.345  -1.781  -0.461  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.168   1.233  -1.033  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.719  -0.369  -1.224  1.00  0.00           H  
HETATM   45  H14 UNL     1      -2.065   1.948   0.698  1.00  0.00           H  
HETATM   46  H15 UNL     1      -1.946   2.082  -1.046  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.966   1.311  -1.537  1.00  0.00           H  
HETATM   48  H17 UNL     1      -4.426   1.748   0.117  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.251  -0.528  -1.762  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.524  -4.154   0.702  1.00  0.00           H  
HETATM   51  H20 UNL     1      -3.095  -2.851   2.022  1.00  0.00           H  
HETATM   52  H21 UNL     1      -3.356   0.769   2.303  1.00  0.00           H  
HETATM   53  H22 UNL     1      -4.900  -0.057   2.119  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.653  -0.779   3.142  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.487  -1.868   0.409  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.734  -0.265   2.852  1.00  0.00           H  
HETATM   57  H26 UNL     1      -0.708  -2.662   1.900  1.00  0.00           H  
HETATM   58  H27 UNL     1       0.284   0.624   3.031  1.00  0.00           H  
HETATM   59  H28 UNL     1       1.097  -0.771   2.315  1.00  0.00           H  
HETATM   60  H29 UNL     1      -0.197   2.458   2.105  1.00  0.00           H  
HETATM   61  H30 UNL     1       0.136   2.811   0.312  1.00  0.00           H  
HETATM   62  H31 UNL     1       1.438   2.748   1.506  1.00  0.00           H  
HETATM   63  H32 UNL     1       2.552   0.658   3.506  1.00  0.00           H  
HETATM   64  H33 UNL     1       3.436  -0.705   2.764  1.00  0.00           H  
HETATM   65  H34 UNL     1       4.524   1.854   3.376  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5   31   39
CONECT    5    6
CONECT    6    7   26   40
CONECT    7    8   41   42
CONECT    8    9   24   43
CONECT    9   10   20   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   13   18
CONECT   13   14   49
CONECT   14   15   15   16
CONECT   16   17   17   50
CONECT   17   18   51
CONECT   18   19   20
CONECT   19   52   53   54
CONECT   20   21   55
CONECT   21   22   23   56
CONECT   22   57
CONECT   23   24   58   59
CONECT   24   25   26
CONECT   25   60   61   62
CONECT   26   27   31
CONECT   27   28   28   29
CONECT   29   30   63   64
CONECT   30   65
END

HMDB0242502
     RDKit          3D
(22S)-Budesonide
 65 69  0  0  0  0  0  0  0  0999 V2000
    3.9632    0.3563   -5.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    0.1099   -3.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    0.8636   -2.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2232    0.6776   -1.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965   -0.6507   -1.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421   -0.7533   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956   -0.8257   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.3912   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    0.1203   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865    1.3765   -0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    1.1094   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9715   -0.3456   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7759   -1.0560   -0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -2.4817   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8183   -3.1214   -1.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3879   -3.1124    0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5957   -2.3715    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -0.9437    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -0.2391    2.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602   -0.8483    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430   -0.7223    2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -2.0190    2.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.0480    2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.7862    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    2.2718    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    0.6497    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1514    0.9984    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.8772    1.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    0.3916    2.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    0.8582    3.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2206    1.3677   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174   -0.5351   -5.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    1.2888   -5.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    0.4631   -5.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    0.3620   -3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -0.9804   -3.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    1.9561   -3.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1146    0.6243   -3.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    1.0565   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163   -1.5409    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -0.8164   -1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -1.7815   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    1.2331   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.3694   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.9484    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    2.0824   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    1.3106   -1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.7482    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2515   -0.5284   -1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238   -4.1536    0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -2.8513    2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3557    0.7690    2.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998   -0.0567    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533   -0.7789    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -1.8678    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7340   -0.2648    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077   -2.6621    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.6237    3.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.7713    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966    2.4584    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    2.8108    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    2.7482    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524    0.6579    3.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -0.7045    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    1.8545    3.3756 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 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
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31  4  1  0
 26  6  1  0
 24  8  1  0
 20  9  1  0
 18 12  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 16 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Budesonide	MeSH, HMDB
Budesonide, (R)-isomer	MeSH, HMDB
Budesonide, (S)-isomer	MeSH, HMDB
Horacort	MeSH, HMDB
Rhinocort	MeSH, HMDB

Chemical Formula

C₂₅H₃₄O₆

Average Molecular Weight

430.541

Monoisotopic Molecular Weight

430.235538815

IUPAC Name

11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

Traditional Name

11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

CAS Registry Number

Not Available

SMILES

CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(O1)C(=O)CO

InChI Identifier

InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3

InChI Key

VOVIALXJUBGFJZ-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
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
11-hydroxysteroid
Oxosteroid
Delta-1,4-steroid
Meta-dioxolane
Alpha-hydroxy ketone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	2.42	ALOGPS
logP	2.73	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.74	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.11 m³·mol⁻¹	ChemAxon
Polarizability	47.33 Å³	ChemAxon
Number of Rings	5	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]+	216.893	30932474
DeepCCS	[M-H]-	214.535	30932474
DeepCCS	[M-2H]-	248.045	30932474
DeepCCS	[M+Na]+	223.814	30932474
AllCCS	[M+H]+	205.0	32859911
AllCCS	[M+H-H2O]+	202.9	32859911
AllCCS	[M+NH4]+	206.9	32859911
AllCCS	[M+Na]+	207.5	32859911
AllCCS	[M-H]-	203.7	32859911
AllCCS	[M+Na-2H]-	204.7	32859911
AllCCS	[M+HCOO]-	205.9	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(22R)-Budesonide,1TMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=O)CO)O1	3574.2	Semi standard non polar	33892256
(22R)-Budesonide,1TMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=O)CO)O1	3383.4	Standard non polar	33892256
(22R)-Budesonide,1TMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=O)CO)O1	4113.0	Standard polar	33892256
(22R)-Budesonide,1TMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO[Si](C)(C)C)O1	3634.1	Semi standard non polar	33892256
(22R)-Budesonide,1TMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO[Si](C)(C)C)O1	3519.1	Standard non polar	33892256
(22R)-Budesonide,1TMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO[Si](C)(C)C)O1	4116.1	Standard polar	33892256
(22R)-Budesonide,1TMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	3557.7	Semi standard non polar	33892256
(22R)-Budesonide,1TMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	3413.6	Standard non polar	33892256
(22R)-Budesonide,1TMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	4157.9	Standard polar	33892256
(22R)-Budesonide,2TMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=O)CO[Si](C)(C)C)O1	3555.4	Semi standard non polar	33892256
(22R)-Budesonide,2TMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=O)CO[Si](C)(C)C)O1	3458.7	Standard non polar	33892256
(22R)-Budesonide,2TMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=O)CO[Si](C)(C)C)O1	4069.8	Standard polar	33892256
(22R)-Budesonide,2TMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	3465.9	Semi standard non polar	33892256
(22R)-Budesonide,2TMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	3380.7	Standard non polar	33892256
(22R)-Budesonide,2TMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	4110.6	Standard polar	33892256
(22R)-Budesonide,2TMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3579.8	Semi standard non polar	33892256
(22R)-Budesonide,2TMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3547.9	Standard non polar	33892256
(22R)-Budesonide,2TMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	4116.0	Standard polar	33892256
(22R)-Budesonide,3TMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3482.3	Semi standard non polar	33892256
(22R)-Budesonide,3TMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3461.4	Standard non polar	33892256
(22R)-Budesonide,3TMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	4039.5	Standard polar	33892256
(22R)-Budesonide,1TBDMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=O)CO)O1	3812.8	Semi standard non polar	33892256
(22R)-Budesonide,1TBDMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=O)CO)O1	3643.9	Standard non polar	33892256
(22R)-Budesonide,1TBDMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=O)CO)O1	4242.0	Standard polar	33892256
(22R)-Budesonide,1TBDMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO[Si](C)(C)C(C)(C)C)O1	3904.7	Semi standard non polar	33892256
(22R)-Budesonide,1TBDMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO[Si](C)(C)C(C)(C)C)O1	3767.4	Standard non polar	33892256
(22R)-Budesonide,1TBDMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO[Si](C)(C)C(C)(C)C)O1	4246.1	Standard polar	33892256
(22R)-Budesonide,1TBDMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	3808.7	Semi standard non polar	33892256
(22R)-Budesonide,1TBDMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	3664.1	Standard non polar	33892256
(22R)-Budesonide,1TBDMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	4289.9	Standard polar	33892256
(22R)-Budesonide,2TBDMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=O)CO[Si](C)(C)C(C)(C)C)O1	4062.4	Semi standard non polar	33892256
(22R)-Budesonide,2TBDMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=O)CO[Si](C)(C)C(C)(C)C)O1	3946.6	Standard non polar	33892256
(22R)-Budesonide,2TBDMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=O)CO[Si](C)(C)C(C)(C)C)O1	4257.9	Standard polar	33892256
(22R)-Budesonide,2TBDMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	3953.0	Semi standard non polar	33892256
(22R)-Budesonide,2TBDMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	3857.9	Standard non polar	33892256
(22R)-Budesonide,2TBDMS,isomer #2	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	4309.8	Standard polar	33892256
(22R)-Budesonide,2TBDMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4085.7	Semi standard non polar	33892256
(22R)-Budesonide,2TBDMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4008.6	Standard non polar	33892256
(22R)-Budesonide,2TBDMS,isomer #3	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4328.6	Standard polar	33892256
(22R)-Budesonide,3TBDMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4175.9	Semi standard non polar	33892256
(22R)-Budesonide,3TBDMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4107.6	Standard non polar	33892256
(22R)-Budesonide,3TBDMS,isomer #1	CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	4262.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (22R)-Budesonide GC-MS (Non-derivatized) - 70eV, Positive	splash10-067r-4988300000-9014ebd10cdd564b04f7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22R)-Budesonide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22R)-Budesonide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (22R)-Budesonide 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 - (22R)-Budesonide 10V, Positive-QTOF	splash10-001i-0003900000-63485b48a9589141cb3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R)-Budesonide 20V, Positive-QTOF	splash10-01vo-0319300000-6903aa3d19e1a644ed70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R)-Budesonide 40V, Positive-QTOF	splash10-0a4i-0941000000-5db730535e7bbfbda960	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R)-Budesonide 10V, Negative-QTOF	splash10-004i-0000900000-c78f0faf4e9a1c6062c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R)-Budesonide 20V, Negative-QTOF	splash10-004i-2008900000-56f4658e7f7b81c19fce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (22R)-Budesonide 40V, Negative-QTOF	splash10-0a4i-9361100000-8fd2ba1d4bc484e37a88	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

2368

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2462

PDB ID

Not Available

ChEBI ID

91899

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 (22R)-Budesonide (HMDB0242500)

MOL for HMDB0242500 ((22R)-Budesonide)

3D MOL for HMDB0242500 ((22R)-Budesonide)

3D SDF for HMDB0242500 ((22R)-Budesonide)

3D-SDF for HMDB0242500 ((22R)-Budesonide)

PDB for HMDB0242500 ((22R)-Budesonide)

3D PDB for HMDB0242500 ((22R)-Budesonide)

SMILES for HMDB0242500 ((22R)-Budesonide)

INCHI for HMDB0242500 ((22R)-Budesonide)

Structure for HMDB0242500 ((22R)-Budesonide)

3D Structure for HMDB0242500 ((22R)-Budesonide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra