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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:12:43 UTC

Update Date

2021-09-14 15:18:10 UTC

HMDB ID

HMDB0061016

Secondary Accession Numbers

HMDB61016

Metabolite Identification

Common Name

16α-hydroxyprednisolone

Description

16α-hydroxyprednisolone is a metabolite of budesonide. Budesonide is a glucocorticoid steroid for the treatment of asthma and non-infectious rhinitis (including hay fever and other allergies), and for treatment and prevention of nasal polyposis. In addition, it is used for Crohn's disease. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07091309122D          

 27 30  0  0  0  0            999 V2000
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5134    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  6  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  6  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  6  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  1  1  0  0  0
 26 17  2  0  0  0  0
 21 27  1  1  0  0  0
M  END

HMDB0061016
     RDKit          3D
16&alpha;-hydroxyprednisolone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.0219    0.2441   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    0.4295   -0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4493    1.6552   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115    1.8033    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    0.6316    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.7260    1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -0.6428    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.7400    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -2.1013    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -2.0200    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -0.9329   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786    0.4415   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.4408   -0.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3741    1.2398   -2.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.5933   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    0.2820   -0.3268 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0283   -0.2373   -1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -0.7827    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -1.9250    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -1.2523    0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -1.5711    2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.2335    0.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0621    0.6185    1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    1.0919    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    1.9737    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    1.0651   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    2.0263   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -0.6442   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    1.1206   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.1635   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    2.5974   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    2.8153    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -1.5636    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -2.8846    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -2.3340   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -2.9769    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.8983    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -1.2693   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    0.7427    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    2.4435   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    0.3553   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    2.2408   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    2.0929    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -1.0844   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -0.7602   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.5339   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.4215    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -2.6800    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -2.4622   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -1.6170    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -2.2683    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.3021    2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    1.2589   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    0.0745   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    2.8324   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  1
 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  6
 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  6
 21 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END


  Mrv0541 07091309122D          

 27 30  0  0  0  0            999 V2000
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1695    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5134    1.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  2  0  0  0  0
 11  3  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  1  1  6  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  6  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  6  0  0  0
 21 20  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  1  1  0  0  0
 26 17  2  0  0  0  0
 21 27  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0061016

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@@]34C)C1C[C@H](O)[C@@]2(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/t13?,14?,15-,16+,18?,19-,20-,21-/m1/s1

> <INCHI_KEY>
SEKYBDYVXDAYPY-ASPHUSNLSA-N

> <FORMULA>
C21H28O6

> <MOLECULAR_WEIGHT>
376.4434

> <EXACT_MASS>
376.188588628

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.82987772430223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,13S,14R,15R,17R)-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]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>
99.85479999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,13S,14R,15R,17R)-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061016
     RDKit          3D
16&alpha;-hydroxyprednisolone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.0219    0.2441   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    0.4295   -0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4493    1.6552   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115    1.8033    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    0.6316    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.7260    1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -0.6428    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.7400    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -2.1013    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -2.0200    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -0.9329   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786    0.4415   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.4408   -0.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3741    1.2398   -2.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.5933   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    0.2820   -0.3268 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0283   -0.2373   -1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -0.7827    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -1.9250    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -1.2523    0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -1.5711    2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.2335    0.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0621    0.6185    1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    1.0919    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    1.9737    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    1.0651   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    2.0263   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -0.6442   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    1.1206   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.1635   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    2.5974   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    2.8153    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -1.5636    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -2.8846    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -2.3340   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -2.9769    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.8983    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -1.2693   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    0.7427    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    2.4435   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    0.3553   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    2.2408   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    2.0929    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -1.0844   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -0.7602   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.5339   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.4215    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -2.6800    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -2.4622   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -1.6170    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -2.2683    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.3021    2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    1.2589   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    0.0745   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    2.8324   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  1
 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  6
 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  6
 21 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.176   2.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.183   1.538   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.692   2.444   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.544   3.811   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.706   0.089   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.556   0.273   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3    4   11                                                       
CONECT    4    3   13                                                       
CONECT    5    6   12                                                       
CONECT    6    5   19                                                       
CONECT    7   11   12                                                       
CONECT    8   14   16                                                       
CONECT    9   15   20                                                       
CONECT   10   17   22                                                       
CONECT   11    3    7   19                                                  
CONECT   12    5    7   23                                                  
CONECT   13    4   14   18                                                  
CONECT   14    8   13   20                                                  
CONECT   15    9   18   24                                                  
CONECT   16    8   21   25                                                  
CONECT   17   10   21   26                                                  
CONECT   18   13   15   19                                                  
CONECT   19    1    6   11   18                                             
CONECT   20    2    9   14   21                                             
CONECT   21   16   17   20   27                                             
CONECT   22   10                                                            
CONECT   23   12                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   17                                                            
CONECT   27   21                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0061016
HETATM    1  C1  UNL     1      -3.022   0.244  -1.931  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.765   0.429  -0.418  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.449   1.655  -0.083  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.512   1.803   0.657  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.126   0.632   1.249  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.143   0.726   1.961  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.462  -0.643   0.944  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.407  -0.740   0.203  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.788  -2.101   0.022  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.345  -2.020   0.489  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.651  -0.933  -0.253  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.279   0.441  -0.150  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.523   1.441  -0.941  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.374   1.240  -2.277  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.875   1.593  -0.362  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.570   0.282  -0.327  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.028  -0.237  -1.658  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.704  -0.783   0.349  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.614  -1.925   0.380  1.00  0.00           C  
HETATM   20  C18 UNL     1       2.939  -1.252   0.756  1.00  0.00           C  
HETATM   21  O3  UNL     1       3.146  -1.571   2.117  1.00  0.00           O  
HETATM   22  C19 UNL     1       2.692   0.233   0.714  1.00  0.00           C  
HETATM   23  O4  UNL     1       2.062   0.618   1.922  1.00  0.00           O  
HETATM   24  C20 UNL     1       3.820   1.092   0.457  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.065   1.974   1.306  1.00  0.00           O  
HETATM   26  C21 UNL     1       4.738   1.065  -0.692  1.00  0.00           C  
HETATM   27  O6  UNL     1       5.730   2.026  -0.510  1.00  0.00           O  
HETATM   28  H1  UNL     1      -2.562  -0.644  -2.340  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.685   1.121  -2.513  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.117   0.164  -2.112  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.023   2.597  -0.509  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.927   2.815   0.823  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.899  -1.564   1.378  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.281  -2.885   0.594  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.847  -2.334  -1.050  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.873  -2.977   0.172  1.00  0.00           H  
HETATM   37  H10 UNL     1      -1.323  -1.898   1.590  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.540  -1.269  -1.301  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.169   0.743   0.916  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.012   2.443  -0.735  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.421   0.355  -2.642  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.426   2.241  -1.107  1.00  0.00           H  
HETATM   43  H16 UNL     1       0.882   2.093   0.607  1.00  0.00           H  
HETATM   44  H17 UNL     1       1.359  -1.084  -2.000  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.019  -0.760  -1.526  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.106   0.534  -2.433  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.546  -0.421   1.398  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.311  -2.680   1.137  1.00  0.00           H  
HETATM   49  H22 UNL     1       1.768  -2.462  -0.564  1.00  0.00           H  
HETATM   50  H23 UNL     1       3.763  -1.617   0.155  1.00  0.00           H  
HETATM   51  H24 UNL     1       3.824  -2.268   2.223  1.00  0.00           H  
HETATM   52  H25 UNL     1       2.566   0.302   2.704  1.00  0.00           H  
HETATM   53  H26 UNL     1       4.246   1.259  -1.663  1.00  0.00           H  
HETATM   54  H27 UNL     1       5.247   0.075  -0.694  1.00  0.00           H  
HETATM   55  H28 UNL     1       5.481   2.832  -1.025  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

HMDB0061016
     RDKit          3D
16&alpha;-hydroxyprednisolone
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.0219    0.2441   -1.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    0.4295   -0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4493    1.6552   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5115    1.8033    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    0.6316    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1432    0.7260    1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -0.6428    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068   -0.7400    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -2.1013    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450   -2.0200    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514   -0.9329   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2786    0.4415   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    1.4408   -0.9409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3741    1.2398   -2.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.5933   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    0.2820   -0.3268 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0283   -0.2373   -1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041   -0.7827    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136   -1.9250    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -1.2523    0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -1.5711    2.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.2335    0.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0621    0.6185    1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    1.0919    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    1.9737    1.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    1.0651   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7295    2.0263   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -0.6442   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6850    1.1206   -2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170    0.1635   -2.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226    2.5974   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    2.8153    0.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -1.5636    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -2.8846    0.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -2.3340   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -2.9769    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3228   -1.8983    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -1.2693   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    0.7427    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123    2.4435   -0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205    0.3553   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4259    2.2408   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    2.0929    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -1.0844   -2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -0.7602   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.5339   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -0.4215    1.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113   -2.6800    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -2.4622   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7626   -1.6170    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8235   -2.2683    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.3021    2.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    1.2589   -1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    0.0745   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4811    2.8324   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  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  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  1
 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  6
 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  6
 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

Not Available

Chemical Formula

C₂₁H₂₈O₆

Average Molecular Weight

376.4434

Monoisotopic Molecular Weight

376.188588628

IUPAC Name

(2S,13S,14R,15R,17R)-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

Traditional Name

(2S,13S,14R,15R,17R)-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

CAS Registry Number

Not Available

SMILES

C[C@@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@@]34C)C1C[C@H](O)[C@@]2(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/t13?,14?,15-,16+,18?,19-,20-,21-/m1/s1

InChI Key

SEKYBDYVXDAYPY-ASPHUSNLSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
17-hydroxysteroid
16-hydroxysteroid
11-hydroxysteroid
16-beta-hydroxysteroid
11-alpha-hydroxysteroid
Oxosteroid
Delta-1,4-steroid
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Cyclic ketone
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Primary 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 (HMDB: HMDB0061016)

Organ

Kidney (HMDB: HMDB0061016)
Liver (HMDB: HMDB0061016)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061016)

Cellular substructure

Cytoplasm (HMDB: HMDB0061016)

Source

Endogenous

Endogenous (HMDB: HMDB0061016)

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
Water Solubility	1.13 g/L	ALOGPS
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	39.83 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
DarkChem	[M+H]+	188.706	31661259
DarkChem	[M-H]-	182.229	31661259
DeepCCS	[M-2H]-	221.434	30932474
DeepCCS	[M+Na]+	196.859	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.	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
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2176.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	139.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	108.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	428.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	463.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	147.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	865.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	387.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1332.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	286.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	324.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	233.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	62.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
16α-hydroxyprednisolone	C[C@@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@@]34C)C1C[C@H](O)[C@@]2(O)C(=O)CO	3738.6	Standard polar	33892256
16α-hydroxyprednisolone	C[C@@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@@]34C)C1C[C@H](O)[C@@]2(O)C(=O)CO	3043.8	Standard non polar	33892256
16α-hydroxyprednisolone	C[C@@]12C[C@@H](O)C3C(CCC4=CC(=O)C=C[C@@]34C)C1C[C@H](O)[C@@]2(O)C(=O)CO	3486.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
16α-hydroxyprednisolone,1TMS,isomer #1	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=O)CO	3387.5	Semi standard non polar	33892256
16α-hydroxyprednisolone,1TMS,isomer #2	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=O)CO	3429.5	Semi standard non polar	33892256
16α-hydroxyprednisolone,1TMS,isomer #3	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=O)CO	3431.9	Semi standard non polar	33892256
16α-hydroxyprednisolone,1TMS,isomer #4	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=O)CO[Si](C)(C)C	3454.2	Semi standard non polar	33892256
16α-hydroxyprednisolone,1TMS,isomer #5	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=CO)O[Si](C)(C)C	3410.7	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TMS,isomer #1	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=O)CO	3329.3	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TMS,isomer #10	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3395.5	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TMS,isomer #2	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=O)CO	3344.8	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TMS,isomer #3	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=O)CO[Si](C)(C)C	3373.7	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TMS,isomer #4	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=CO)O[Si](C)(C)C	3312.9	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TMS,isomer #5	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=O)CO	3431.6	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TMS,isomer #6	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=O)CO[Si](C)(C)C	3444.1	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TMS,isomer #7	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=CO)O[Si](C)(C)C	3346.9	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TMS,isomer #8	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3462.6	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TMS,isomer #9	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3377.0	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TMS,isomer #1	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=O)CO	3328.4	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TMS,isomer #10	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3382.5	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TMS,isomer #2	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=O)CO[Si](C)(C)C	3337.2	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TMS,isomer #3	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=CO)O[Si](C)(C)C	3237.5	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TMS,isomer #4	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3372.7	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TMS,isomer #5	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3273.7	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TMS,isomer #6	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3292.6	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TMS,isomer #7	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3470.1	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TMS,isomer #8	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3361.5	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TMS,isomer #9	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3336.0	Semi standard non polar	33892256
16α-hydroxyprednisolone,4TMS,isomer #1	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3372.3	Semi standard non polar	33892256
16α-hydroxyprednisolone,4TMS,isomer #2	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3253.7	Semi standard non polar	33892256
16α-hydroxyprednisolone,4TMS,isomer #3	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3228.3	Semi standard non polar	33892256
16α-hydroxyprednisolone,4TMS,isomer #4	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3269.8	Semi standard non polar	33892256
16α-hydroxyprednisolone,4TMS,isomer #5	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3351.1	Semi standard non polar	33892256
16α-hydroxyprednisolone,5TMS,isomer #1	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3253.0	Semi standard non polar	33892256
16α-hydroxyprednisolone,5TMS,isomer #1	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3368.7	Standard non polar	33892256
16α-hydroxyprednisolone,5TMS,isomer #1	C[C@@]12C=CC(=O)C=C1CCC1C2[C@H](O[Si](C)(C)C)C[C@]2(C)C1C[C@H](O[Si](C)(C)C)[C@@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3642.1	Standard polar	33892256
16α-hydroxyprednisolone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C)C(C[C@H](O)[C@@]2(O)C(=O)CO)C2CCC3=CC(=O)C=C[C@@]3(C)C21	3616.9	Semi standard non polar	33892256
16α-hydroxyprednisolone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO	3666.3	Semi standard non polar	33892256
16α-hydroxyprednisolone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@]1(C(=O)CO)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	3680.9	Semi standard non polar	33892256
16α-hydroxyprednisolone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	3719.5	Semi standard non polar	33892256
16α-hydroxyprednisolone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	3643.9	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)[C@]1(O)C(=O)CO	3785.6	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	3873.1	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(C)C(C[C@H](O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)C2CCC3=CC(=O)C=C[C@@]3(C)C21	3823.7	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C	3869.4	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C	3757.5	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@@]2(C)[C@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO	3895.5	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	3926.0	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	3803.2	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	3958.7	Semi standard non polar	33892256
16α-hydroxyprednisolone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	3847.8	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)[C@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO	3991.2	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	4060.7	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C	4009.8	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C	3912.0	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C	4062.4	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C	3969.3	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C	3953.6	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	4139.3	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	4024.4	Semi standard non polar	33892256
16α-hydroxyprednisolone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	3993.3	Semi standard non polar	33892256
16α-hydroxyprednisolone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C	4209.3	Semi standard non polar	33892256
16α-hydroxyprednisolone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C	4118.1	Semi standard non polar	33892256
16α-hydroxyprednisolone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C	4077.9	Semi standard non polar	33892256
16α-hydroxyprednisolone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]21C	4136.6	Semi standard non polar	33892256
16α-hydroxyprednisolone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)CC2C3CCC4=CC(=O)C=C[C@@]4(C)C3[C@H](O)C[C@]21C	4203.8	Semi standard non polar	33892256

Spectra

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770003

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 16α-hydroxyprednisolone (HMDB0061016)

MOL for HMDB0061016 (16&alpha;-hydroxyprednisolone)

3D MOL for HMDB0061016 (16&alpha;-hydroxyprednisolone)

3D SDF for HMDB0061016 (16&alpha;-hydroxyprednisolone)

3D-SDF for HMDB0061016 (16&alpha;-hydroxyprednisolone)

PDB for HMDB0061016 (16&alpha;-hydroxyprednisolone)

3D PDB for HMDB0061016 (16&alpha;-hydroxyprednisolone)

SMILES for HMDB0061016 (16&alpha;-hydroxyprednisolone)

INCHI for HMDB0061016 (16&alpha;-hydroxyprednisolone)

Structure for HMDB0061016 (16&alpha;-hydroxyprednisolone)

3D Structure for HMDB0061016 (16&alpha;-hydroxyprednisolone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MOL for HMDB0061016 (16α-hydroxyprednisolone)

3D MOL for HMDB0061016 (16α-hydroxyprednisolone)

3D SDF for HMDB0061016 (16α-hydroxyprednisolone)

3D-SDF for HMDB0061016 (16α-hydroxyprednisolone)

PDB for HMDB0061016 (16α-hydroxyprednisolone)

3D PDB for HMDB0061016 (16α-hydroxyprednisolone)

SMILES for HMDB0061016 (16α-hydroxyprednisolone)

INCHI for HMDB0061016 (16α-hydroxyprednisolone)

Structure for HMDB0061016 (16α-hydroxyprednisolone)

3D Structure for HMDB0061016 (16α-hydroxyprednisolone)