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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:56:41 UTC

Update Date

2021-09-26 23:08:38 UTC

HMDB ID

HMDB0254566

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl 20-dihydroprednisolonate

Description

Methyl 20-dihydroprednisolonate 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 small amount of articles have been published on Methyl 20-dihydroprednisolonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 20-dihydroprednisolonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 20-dihydroprednisolonate 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

  Mrv1652309112115562D          

 28 31  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007   -0.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   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
  2  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
M  END

HMDB0254566
     RDKit          3D
Methyl 20-dihydroprednisolonate
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.3783   -0.3807    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    0.4760    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    0.4394    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457   -0.3969    1.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    1.3534    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    2.0467   -0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.5204   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.4558   -1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    1.3823   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.6538   -2.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    0.5103   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -0.0126   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -1.1453   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.3510   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -0.2355   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    0.6948   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    1.8063    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    2.6739   -0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.8226    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.8926    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -0.2301    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.4857    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.3435    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.4779    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    0.1967    2.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    0.1404    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.1023   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.6022   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242    0.2206    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422   -0.9625    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707   -1.0266    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    2.1137    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    2.4783   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.6605   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    2.3874   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.3958   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.2862   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.2448   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    1.6000   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.8225   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -0.9054   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -2.1060   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -1.3203   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -2.3400   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    0.5921   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.6374    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    0.9776    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -1.5100    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -2.3682    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.4099    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.4130    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.5857    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.7907    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.9163    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -0.8041    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -1.8820   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -2.1206    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -1.9338   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  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  1  0
 27  7  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

  Mrv1652309112115562D          

 28 31  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007   -0.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6225    0.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   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
  2  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  5 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254566

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C(O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3

> <INCHI_KEY>
KGGJWTUYUOSWNH-UHFFFAOYSA-N

> <FORMULA>
C22H30O6

> <MOLECULAR_WEIGHT>
390.476

> <EXACT_MASS>
390.204238686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.55759048477799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-hydroxyacetate

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.1239823439999992

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.942404875790334

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.573040527827715

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851073021842219

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
103.89649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl {14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}(hydroxy)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254566
     RDKit          3D
Methyl 20-dihydroprednisolonate
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.3783   -0.3807    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    0.4760    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    0.4394    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457   -0.3969    1.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    1.3534    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    2.0467   -0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.5204   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.4558   -1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    1.3823   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.6538   -2.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    0.5103   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -0.0126   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -1.1453   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.3510   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -0.2355   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    0.6948   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    1.8063    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    2.6739   -0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.8226    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.8926    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -0.2301    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.4857    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.3435    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.4779    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    0.1967    2.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    0.1404    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.1023   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.6022   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242    0.2206    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422   -0.9625    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707   -1.0266    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    2.1137    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    2.4783   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.6605   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    2.3874   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.3958   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.2862   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.2448   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    1.6000   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.8225   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -0.9054   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -2.1060   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -1.3203   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -2.3400   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    0.5921   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.6374    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    0.9776    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -1.5100    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -2.3682    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.4099    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.4130    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.5857    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.7907    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.9163    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -0.8041    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -1.8820   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -2.1206    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -1.9338   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  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  1  0
 27  7  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  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       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.357   2.399   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.583   1.467   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.388  -0.061   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      13.003   2.062   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.229   1.130   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.552   3.927   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.163   3.327   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6   26                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   17                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    5   20   27                                             
CONECT   27   26                                                            
CONECT   28    4                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0254566
HETATM    1  C1  UNL     1       6.378  -0.381   1.252  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.481   0.476   0.557  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.093   0.439   0.801  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.746  -0.397   1.663  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.199   1.353   0.051  1.00  0.00           C  
HETATM    6  O3  UNL     1       4.079   2.047  -0.840  1.00  0.00           O  
HETATM    7  C4  UNL     1       2.332   0.520  -0.843  1.00  0.00           C  
HETATM    8  O4  UNL     1       3.136  -0.456  -1.502  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.869   1.382  -2.040  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.555   0.654  -2.450  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.011   0.510  -1.100  1.00  0.00           C  
HETATM   12  C8  UNL     1      -1.336  -0.013  -0.863  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.850  -1.145  -1.708  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.336  -1.351  -1.352  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.676  -0.236  -0.427  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.527   0.695  -0.768  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.886   1.806   0.103  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.707   2.674  -0.267  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.230   1.823   1.402  1.00  0.00           C  
HETATM   20  C15 UNL     1      -3.377   0.893   1.753  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.011  -0.230   0.890  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.484  -1.486   1.651  1.00  0.00           C  
HETATM   23  C18 UNL     1      -1.520  -0.343   0.607  1.00  0.00           C  
HETATM   24  C19 UNL     1      -0.632   0.478   1.437  1.00  0.00           C  
HETATM   25  O6  UNL     1      -0.836   0.197   2.818  1.00  0.00           O  
HETATM   26  C20 UNL     1       0.824   0.140   1.169  1.00  0.00           C  
HETATM   27  C21 UNL     1       1.124  -0.102  -0.305  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.274  -1.602  -0.550  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.124   0.221   1.845  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.942  -0.962   0.503  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.871  -1.027   1.984  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.727   2.114   0.641  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.787   2.478  -0.307  1.00  0.00           H  
HETATM   34  H6  UNL     1       3.942  -0.661  -0.974  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.593   2.387  -1.754  1.00  0.00           H  
HETATM   36  H8  UNL     1       2.593   1.396  -2.853  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.064   1.286  -3.080  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.876  -0.245  -2.964  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.008   1.600  -0.697  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.094   0.822  -1.042  1.00  0.00           H  
HETATM   41  H13 UNL     1      -1.830  -0.905  -2.786  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.362  -2.106  -1.572  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.899  -1.320  -2.296  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.501  -2.340  -0.900  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.966   0.592  -1.769  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.451   2.637   2.119  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.944   0.978   2.734  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.586  -1.510   1.529  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.076  -2.368   1.141  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.250  -1.410   2.712  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.293  -1.413   0.815  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.788   1.586   1.300  1.00  0.00           H  
HETATM   53  H25 UNL     1      -0.728  -0.791   2.918  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.484   0.916   1.620  1.00  0.00           H  
HETATM   55  H27 UNL     1       1.033  -0.804   1.702  1.00  0.00           H  
HETATM   56  H28 UNL     1       2.379  -1.882  -0.495  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.847  -2.121   0.320  1.00  0.00           H  
HETATM   58  H30 UNL     1       0.974  -1.934  -1.534  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   32
CONECT    6   33
CONECT    7    8    9   27
CONECT    8   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   27   39
CONECT   12   13   23   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   16   21
CONECT   16   17   45
CONECT   17   18   18   19
CONECT   19   20   20   46
CONECT   20   21   47
CONECT   21   22   23
CONECT   22   48   49   50
CONECT   23   24   51
CONECT   24   25   26   52
CONECT   25   53
CONECT   26   27   54   55
CONECT   27   28
CONECT   28   56   57   58
END

HMDB0254566
     RDKit          3D
Methyl 20-dihydroprednisolonate
 58 61  0  0  0  0  0  0  0  0999 V2000
    6.3783   -0.3807    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813    0.4760    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    0.4394    0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457   -0.3969    1.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    1.3534    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788    2.0467   -0.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    0.5204   -0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -0.4558   -1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    1.3823   -2.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555    0.6538   -2.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112    0.5103   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -0.0126   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -1.1453   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -1.3510   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6764   -0.2355   -0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    0.6948   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8862    1.8063    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070    2.6739   -0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    1.8226    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    0.8926    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0112   -0.2301    0.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.4857    1.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.3435    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.4779    1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    0.1967    2.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236    0.1404    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.1023   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.6022   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242    0.2206    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9422   -0.9625    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707   -1.0266    1.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269    2.1137    0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7872    2.4783   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.6605   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932    2.3874   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    1.3958   -2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640    1.2862   -3.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.2448   -2.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082    1.6000   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    0.8225   -1.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -0.9054   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3617   -2.1060   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8994   -1.3203   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -2.3400   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    0.5921   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.6374    2.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9443    0.9776    2.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -1.5100    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -2.3682    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2503   -1.4099    2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -1.4130    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    1.5857    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.7907    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838    0.9163    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -0.8041    1.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786   -1.8820   -0.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472   -2.1206    0.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736   -1.9338   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  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  1  0
 27  7  1  0
 27 11  1  0
 23 12  1  0
 21 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 19 46  1  0
 20 47  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 20-dihydroprednisolonic acid	Generator

Chemical Formula

C₂₂H₃₀O₆

Average Molecular Weight

390.476

Monoisotopic Molecular Weight

390.204238686

IUPAC Name

methyl 2-{14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-hydroxyacetate

Traditional Name

methyl {14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}(hydroxy)acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C(O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C

InChI Identifier

InChI=1S/C22H30O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-18,24-25,27H,4-5,7,9,11H2,1-3H3

InChI Key

KGGJWTUYUOSWNH-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-hydroxysteroid
17-hydroxysteroid
11-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-oxosteroid
3-oxo-delta-1,4-steroid
Delta-1,4-steroid
Methyl ester
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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 (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	1.38	ALOGPS
logP	1.12	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.9 m³·mol⁻¹	ChemAxon
Polarizability	41.56 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-2H]-	219.888	30932474
DeepCCS	[M+Na]+	195.087	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.9	32859911
AllCCS	[M+NH4]+	197.6	32859911
AllCCS	[M+Na]+	198.2	32859911
AllCCS	[M-H]-	196.6	32859911
AllCCS	[M+Na-2H]-	197.3	32859911
AllCCS	[M+HCOO]-	198.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 20-dihydroprednisolonate	COC(=O)C(O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C	4293.0	Standard polar	33892256
Methyl 20-dihydroprednisolonate	COC(=O)C(O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C	2697.6	Standard non polar	33892256
Methyl 20-dihydroprednisolonate	COC(=O)C(O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C	3411.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0l1l-3889000000-4c6abb6ce444a1e9418c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 20-dihydroprednisolonate GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 20-dihydroprednisolonate 10V, Positive-QTOF	splash10-006x-0009000000-191ceb2b6989f73d8d0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 20-dihydroprednisolonate 20V, Positive-QTOF	splash10-08ml-0927000000-501f9ade1b8e9293af61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 20-dihydroprednisolonate 40V, Positive-QTOF	splash10-0bta-1920000000-aeb4677143fdcc03743e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 20-dihydroprednisolonate 10V, Negative-QTOF	splash10-0pe9-0009000000-6cafa01134e905d8b188	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 20-dihydroprednisolonate 20V, Negative-QTOF	splash10-004i-0019000000-09055f393dca86ad6bb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 20-dihydroprednisolonate 40V, Negative-QTOF	splash10-0k9b-3093000000-c0507684ae87fbfc2082	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

14059254

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13456504

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 Methyl 20-dihydroprednisolonate (HMDB0254566)

MOL for HMDB0254566 (Methyl 20-dihydroprednisolonate)

3D MOL for HMDB0254566 (Methyl 20-dihydroprednisolonate)

3D SDF for HMDB0254566 (Methyl 20-dihydroprednisolonate)

3D-SDF for HMDB0254566 (Methyl 20-dihydroprednisolonate)

PDB for HMDB0254566 (Methyl 20-dihydroprednisolonate)

3D PDB for HMDB0254566 (Methyl 20-dihydroprednisolonate)

SMILES for HMDB0254566 (Methyl 20-dihydroprednisolonate)

INCHI for HMDB0254566 (Methyl 20-dihydroprednisolonate)

Structure for HMDB0254566 (Methyl 20-dihydroprednisolonate)

3D Structure for HMDB0254566 (Methyl 20-dihydroprednisolonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra