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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:43:20 UTC

Update Date

2021-09-26 22:52:23 UTC

HMDB ID

HMDB0244573

Secondary Accession Numbers

None

Metabolite Identification

Common Name

16alpha-Hydroxyprednisolone

Description

16alpha-Hydroxyprednisolone belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review a significant number of articles have been published on 16alpha-Hydroxyprednisolone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 16alpha-hydroxyprednisolone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 16alpha-Hydroxyprednisolone 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


  Mrv1652309102123432D          

 27 30  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
    5.6527    2.1038    0.0000 O   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
    6.9659    1.1048    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
    5.7927   -0.1062    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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END

HMDB0244573
     RDKit          3D
16alpha-Hydroxyprednisolone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.0910    0.1631   -1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -0.3786   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -1.7253   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -2.0470    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -1.0961    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176   -1.4462    2.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.2482    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    0.5644    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    1.9602    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    1.8705    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    1.0184   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.3991   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -0.9541    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -2.3321    0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -0.8579    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    0.4235    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    1.3883    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    1.1031   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.4201   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -0.3261   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.0227   -2.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    0.3446   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    1.7026   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -0.1811    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.5816    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -1.5606    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -1.7443    1.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    1.2498   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -0.1988   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -0.2276   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -2.4791   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -3.0536    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    0.9899    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    2.4118    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    2.5730   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    1.4666    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    2.9163    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    1.4108   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -1.0250   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -0.5516    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -2.6492    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -1.6726    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -1.0843    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    2.4059    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    1.5197    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.9783    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    2.1823   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.3012   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.1728   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -1.4022   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.9648   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    2.0075   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -2.3238    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -1.7129    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -2.3308    1.2425 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END


  Mrv1652309102123432D          

 27 30  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
    5.6527    2.1038    0.0000 O   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
    6.9659    1.1048    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
    5.7927   -0.1062    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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
  5 25  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244573

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3

> <INCHI_KEY>
SEKYBDYVXDAYPY-UHFFFAOYSA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.449

> <EXACT_MASS>
376.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.77453747753351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.1980863173333332

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.724180008799856

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75694617774559

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8514082157409204

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
99.85479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244573
     RDKit          3D
16alpha-Hydroxyprednisolone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.0910    0.1631   -1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -0.3786   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -1.7253   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -2.0470    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -1.0961    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176   -1.4462    2.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.2482    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    0.5644    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    1.9602    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    1.8705    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    1.0184   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.3991   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -0.9541    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -2.3321    0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -0.8579    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    0.4235    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    1.3883    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    1.1031   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.4201   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -0.3261   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.0227   -2.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    0.3446   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    1.7026   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -0.1811    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.5816    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -1.5606    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -1.7443    1.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    1.2498   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -0.1988   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -0.2276   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -2.4791   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -3.0536    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    0.9899    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    2.4118    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    2.5730   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    1.4666    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    2.9163    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    1.4108   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -1.0250   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -0.5516    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -2.6492    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -1.6726    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -1.0843    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    2.4059    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    1.5197    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.9783    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    2.1823   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.3012   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.1728   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -1.4022   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.9648   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    2.0075   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -2.3238    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -1.7129    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -2.3308    1.2425 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-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  O   UNK     0      10.552   3.927   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.583   1.467   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.003   2.062   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.163   3.327   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      10.813  -0.198   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   27  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   27                                                  
CONECT    5    4    6   25                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9    2   11   15                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    9                                                            
CONECT   17    6   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    5   19   26                                             
CONECT   26   25                                                            
CONECT   27    4                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0244573
HETATM    1  C1  UNL     1      -3.091   0.163  -1.962  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.689  -0.379  -0.574  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.259  -1.725  -0.503  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.183  -2.047   0.360  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.722  -1.096   1.318  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.618  -1.446   2.139  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.181   0.248   1.277  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.239   0.564   0.394  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.719   1.960   0.391  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.206   1.870   0.379  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.685   1.018  -0.725  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.177  -0.399  -0.594  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.589  -0.954   0.653  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.914  -2.332   0.678  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.889  -0.858   0.735  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.520   0.424   0.374  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.649   1.388   1.543  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.802   1.103  -0.797  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.365   0.420  -2.012  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.615  -0.326  -1.565  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.674   0.023  -2.427  1.00  0.00           O  
HETATM   22  C19 UNL     1       2.888   0.345  -0.251  1.00  0.00           C  
HETATM   23  O4  UNL     1       3.158   1.703  -0.590  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.976  -0.181   0.523  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.918   0.582   0.822  1.00  0.00           O  
HETATM   26  C21 UNL     1       4.140  -1.561   1.034  1.00  0.00           C  
HETATM   27  O6  UNL     1       5.366  -1.744   1.718  1.00  0.00           O  
HETATM   28  H1  UNL     1      -3.085   1.250  -1.978  1.00  0.00           H  
HETATM   29  H2  UNL     1      -4.112  -0.199  -2.224  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.368  -0.228  -2.692  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.901  -2.479  -1.189  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.600  -3.054   0.403  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.566   0.990   1.987  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.984   2.412   1.370  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.119   2.573  -0.440  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.917   1.467   1.366  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.808   2.916   0.236  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.077   1.411  -1.680  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.877  -1.025  -1.439  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.097  -0.552   1.580  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.102  -2.649   1.584  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.316  -1.673   0.090  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.121  -1.084   1.826  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.288   2.406   1.290  1.00  0.00           H  
HETATM   45  H18 UNL     1       2.715   1.520   1.844  1.00  0.00           H  
HETATM   46  H19 UNL     1       1.154   0.978   2.466  1.00  0.00           H  
HETATM   47  H20 UNL     1       1.079   2.182  -0.849  1.00  0.00           H  
HETATM   48  H21 UNL     1       0.707  -0.301  -2.491  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.633   1.173  -2.809  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.506  -1.402  -1.539  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.963   0.965  -2.245  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.968   2.008  -0.118  1.00  0.00           H  
HETATM   53  H26 UNL     1       4.118  -2.324   0.244  1.00  0.00           H  
HETATM   54  H27 UNL     1       3.382  -1.713   1.827  1.00  0.00           H  
HETATM   55  H28 UNL     1       5.975  -2.331   1.242  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    8   12
CONECT    3    4    4   31
CONECT    4    5   32
CONECT    5    6    6    7
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   18   38
CONECT   12   13   39
CONECT   13   14   15   40
CONECT   14   41
CONECT   15   16   42   43
CONECT   16   17   18   22
CONECT   17   44   45   46
CONECT   18   19   47
CONECT   19   20   48   49
CONECT   20   21   22   50
CONECT   21   51
CONECT   22   23   24
CONECT   23   52
CONECT   24   25   25   26
CONECT   26   27   53   54
CONECT   27   55
END

HMDB0244573
     RDKit          3D
16alpha-Hydroxyprednisolone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.0910    0.1631   -1.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -0.3786   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -1.7253   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -2.0470    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7216   -1.0961    1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176   -1.4462    2.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    0.2482    1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    0.5644    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192    1.9602    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2058    1.8705    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    1.0184   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.3991   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5886   -0.9541    0.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -2.3321    0.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8888   -0.8579    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    0.4235    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    1.3883    1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    1.1031   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652    0.4201   -2.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -0.3261   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    0.0227   -2.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    0.3446   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    1.7026   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -0.1811    0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175    0.5816    0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -1.5606    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3657   -1.7443    1.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    1.2498   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1116   -0.1988   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -0.2276   -2.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9011   -2.4791   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -3.0536    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658    0.9899    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    2.4118    1.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    2.5730   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    1.4666    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    2.9163    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    1.4108   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -1.0250   -1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -0.5516    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -2.6492    1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -1.6726    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -1.0843    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    2.4059    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    1.5197    1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.9783    2.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    2.1823   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066   -0.3012   -2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.1728   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -1.4022   -1.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    0.9648   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680    2.0075   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -2.3238    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -1.7129    1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9749   -2.3308    1.2425 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 22 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 17 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 21 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16a-Hydroxyprednisolone	Generator
16Α-hydroxyprednisolone	Generator

Chemical Formula

C₂₁H₂₈O₆

Average Molecular Weight

376.449

Monoisotopic Molecular Weight

376.188588622

IUPAC Name

13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

Traditional Name

13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

CAS Registry Number

Not Available

SMILES

CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)CO

InChI Identifier

InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,8-10H2,1-2H3

InChI Key

SEKYBDYVXDAYPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
20-oxosteroid
Pregnane-skeleton
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
11-hydroxysteroid
16-hydroxysteroid
17-hydroxysteroid
Delta-1,4-steroid
Cyclic alcohol
Tertiary alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Cyclic ketone
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	0.79	ALOGPS
logP	0.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.85 m³·mol⁻¹	ChemAxon
Polarizability	39.77 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]-	226.64	30932474
DeepCCS	[M+Na]+	202.214	30932474
AllCCS	[M+H]+	191.2	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	193.6	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	193.9	32859911
AllCCS	[M+Na-2H]-	194.2	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.51 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4488 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.72 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
16alpha-Hydroxyprednisolone,1TMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=O)CO	3550.7	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,1TMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=O)CO	3288.1	Standard non polar	33892256
16alpha-Hydroxyprednisolone,1TMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=O)CO	3887.8	Standard polar	33892256
16alpha-Hydroxyprednisolone,1TMS,isomer #3	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=O)CO	3556.7	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,1TMS,isomer #3	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=O)CO	3303.1	Standard non polar	33892256
16alpha-Hydroxyprednisolone,1TMS,isomer #3	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=O)CO	3863.4	Standard polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=O)CO	3510.4	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=O)CO	3317.1	Standard non polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=O)CO	3831.6	Standard polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)CO	3569.1	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)CO	3333.4	Standard non polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)CO	3816.2	Standard polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #6	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=O)CO[Si](C)(C)C	3584.3	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #6	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=O)CO[Si](C)(C)C	3393.3	Standard non polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #6	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=O)CO[Si](C)(C)C	3865.6	Standard polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #7	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=CO)O[Si](C)(C)C	3445.4	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #7	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=CO)O[Si](C)(C)C	3305.0	Standard non polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #7	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=CO)O[Si](C)(C)C	3913.5	Standard polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #9	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3477.2	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #9	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3322.8	Standard non polar	33892256
16alpha-Hydroxyprednisolone,2TMS,isomer #9	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3880.3	Standard polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)CO	3449.1	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)CO	3286.9	Standard non polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)CO	3747.0	Standard polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #10	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3469.5	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #10	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3464.2	Standard non polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #10	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3834.2	Standard polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #3	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=CO)O[Si](C)(C)C	3299.0	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #3	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=CO)O[Si](C)(C)C	3262.6	Standard non polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #3	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=CO)O[Si](C)(C)C	3849.8	Standard polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3337.7	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3328.2	Standard non polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3821.5	Standard polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #9	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3425.5	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #9	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3428.1	Standard non polar	33892256
16alpha-Hydroxyprednisolone,3TMS,isomer #9	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3861.4	Standard polar	33892256
16alpha-Hydroxyprednisolone,4TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3456.8	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,4TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3351.9	Standard non polar	33892256
16alpha-Hydroxyprednisolone,4TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3661.1	Standard polar	33892256
16alpha-Hydroxyprednisolone,4TMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3413.7	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,4TMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3486.6	Standard non polar	33892256
16alpha-Hydroxyprednisolone,4TMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3749.4	Standard polar	33892256
16alpha-Hydroxyprednisolone,5TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3265.8	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,5TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3374.8	Standard non polar	33892256
16alpha-Hydroxyprednisolone,5TMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CC(O[Si](C)(C)C)C2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3661.5	Standard polar	33892256
16alpha-Hydroxyprednisolone,1TBDMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O)C(=O)CO	3802.9	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,1TBDMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O)C(=O)CO	3540.6	Standard non polar	33892256
16alpha-Hydroxyprednisolone,1TBDMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O)C(=O)CO	4042.5	Standard polar	33892256
16alpha-Hydroxyprednisolone,1TBDMS,isomer #4	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O)C(=O)CO[Si](C)(C)C(C)(C)C	3835.1	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,1TBDMS,isomer #4	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O)C(=O)CO[Si](C)(C)C(C)(C)C	3617.8	Standard non polar	33892256
16alpha-Hydroxyprednisolone,1TBDMS,isomer #4	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O)C2(O)C(=O)CO[Si](C)(C)C(C)(C)C	4048.5	Standard polar	33892256
16alpha-Hydroxyprednisolone,2TBDMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4004.9	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,2TBDMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C(C)(C)C)C(=O)CO	3814.4	Standard non polar	33892256
16alpha-Hydroxyprednisolone,2TBDMS,isomer #2	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4036.5	Standard polar	33892256
16alpha-Hydroxyprednisolone,2TBDMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4058.3	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,2TBDMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)CO	3830.1	Standard non polar	33892256
16alpha-Hydroxyprednisolone,2TBDMS,isomer #5	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4025.2	Standard polar	33892256
16alpha-Hydroxyprednisolone,2TBDMS,isomer #6	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(O)C(=O)CO[Si](C)(C)C(C)(C)C	4082.6	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,2TBDMS,isomer #6	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(O)C(=O)CO[Si](C)(C)C(C)(C)C	3887.8	Standard non polar	33892256
16alpha-Hydroxyprednisolone,2TBDMS,isomer #6	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC(O[Si](C)(C)C(C)(C)C)C2(O)C(=O)CO[Si](C)(C)C(C)(C)C	4094.9	Standard polar	33892256
16alpha-Hydroxyprednisolone,3TBDMS,isomer #4	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	4240.2	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,3TBDMS,isomer #4	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	4122.4	Standard non polar	33892256
16alpha-Hydroxyprednisolone,3TBDMS,isomer #4	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O[Si](C)(C)C(C)(C)C)C(=O)CO[Si](C)(C)C(C)(C)C	4022.5	Standard polar	33892256
16alpha-Hydroxyprednisolone,3TBDMS,isomer #6	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4099.8	Semi standard non polar	33892256
16alpha-Hydroxyprednisolone,3TBDMS,isomer #6	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4080.0	Standard non polar	33892256
16alpha-Hydroxyprednisolone,3TBDMS,isomer #6	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CC(O)C2(O)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4151.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-3498000000-6666074e8def9c92f78e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_4_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TMS_4_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16alpha-Hydroxyprednisolone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16alpha-Hydroxyprednisolone 10V, Positive-QTOF	splash10-004i-0009000000-749d95c993199dad06d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16alpha-Hydroxyprednisolone 20V, Positive-QTOF	splash10-1000-0339000000-920e9423a4215fb7d22f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16alpha-Hydroxyprednisolone 40V, Positive-QTOF	splash10-03di-1910000000-b890b020748319947a26	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16alpha-Hydroxyprednisolone 10V, Negative-QTOF	splash10-004i-0009000000-3f29d052c3cfa6734672	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16alpha-Hydroxyprednisolone 20V, Negative-QTOF	splash10-014i-1039000000-ef2802497942d62b9ed7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16alpha-Hydroxyprednisolone 40V, Negative-QTOF	splash10-0pvi-5279000000-52adcadaaeb6c55e9e9e	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

77257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85663

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 16alpha-Hydroxyprednisolone (HMDB0244573)

MOL for HMDB0244573 (16alpha-Hydroxyprednisolone)

3D MOL for HMDB0244573 (16alpha-Hydroxyprednisolone)

3D SDF for HMDB0244573 (16alpha-Hydroxyprednisolone)

3D-SDF for HMDB0244573 (16alpha-Hydroxyprednisolone)

PDB for HMDB0244573 (16alpha-Hydroxyprednisolone)

3D PDB for HMDB0244573 (16alpha-Hydroxyprednisolone)

SMILES for HMDB0244573 (16alpha-Hydroxyprednisolone)

INCHI for HMDB0244573 (16alpha-Hydroxyprednisolone)

Structure for HMDB0244573 (16alpha-Hydroxyprednisolone)

3D Structure for HMDB0244573 (16alpha-Hydroxyprednisolone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra