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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:34:19 UTC

Update Date

2021-09-26 23:06:21 UTC

HMDB ID

HMDB0253243

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hydrocortisone 17-butyrate

Description

Hydrocortisone 17-butyrate, also known as locoid, 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 Hydrocortisone 17-butyrate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hydrocortisone 17-butyrate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hydrocortisone 17-butyrate 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

  Mrv1533004161520072D          

 31 34  0  0  0  0            999 V2000
    1.8812   -5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -5.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -3.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -2.1492    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0253243
     RDKit          3D
Hydrocortisone 17-butyrate
 67 70  0  0  0  0  0  0  0  0999 V2000
    6.4522    2.9774    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    2.2000    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.8415    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -0.0055    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -1.1544   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    0.3961    0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -0.5824   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.8726   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -0.1279   -2.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -1.8886   -2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.8847   -3.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -1.7641    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -1.9592    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -1.2456    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -0.9967    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -2.2215    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.1736    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170   -0.9051    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -0.8348    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025    0.3172    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    0.3935    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    1.4533   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    1.4836   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    0.1534   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    0.0156   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.2909    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.2608   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    2.4094    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    0.7454   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -0.0126    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    0.8211    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    4.0127    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    3.0010    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    2.5020    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    2.7617    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    2.1356    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    1.0066   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    0.3686    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -2.9277   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -1.7284   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -1.9923   -3.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -2.6816    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.5289    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -1.4880    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -3.0298    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.8596   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.1319    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -2.4156   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -3.0899    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -3.0454    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.1633    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179   -1.6342    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    1.4777   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221    2.3780   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    1.7588    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    2.2770   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    0.9959   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -0.5176   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.5700   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.8226    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.6659   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525    2.6070    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    1.6378   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    0.1119   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    0.9436    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    1.8172    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.3927    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  7  1  0
 30 14  1  0
 26 15  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
M  END

  Mrv1533004161520072D          

 31 34  0  0  0  0            999 V2000
    1.8812   -5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -5.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   -4.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -3.4155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -2.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9122   -2.1492    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253243

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3

> <INCHI_KEY>
BMCQMVFGOVHVNG-UHFFFAOYSA-N

> <FORMULA>
C25H36O6

> <MOLECULAR_WEIGHT>
432.557

> <EXACT_MASS>
432.251188879

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.57157297690251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl butanoate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.861396357000001

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.922562499463627

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.748229816222707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468829790940458

> <JCHEM_POLAR_SURFACE_AREA>
100.90000000000002

> <JCHEM_REFRACTIVITY>
115.77940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253243
     RDKit          3D
Hydrocortisone 17-butyrate
 67 70  0  0  0  0  0  0  0  0999 V2000
    6.4522    2.9774    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    2.2000    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.8415    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -0.0055    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -1.1544   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    0.3961    0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -0.5824   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.8726   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -0.1279   -2.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -1.8886   -2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.8847   -3.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -1.7641    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -1.9592    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -1.2456    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -0.9967    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -2.2215    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.1736    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170   -0.9051    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -0.8348    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025    0.3172    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    0.3935    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    1.4533   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    1.4836   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    0.1534   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    0.0156   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.2909    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.2608   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    2.4094    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    0.7454   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -0.0126    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    0.8211    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    4.0127    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    3.0010    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    2.5020    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    2.7617    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    2.1356    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    1.0066   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    0.3686    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -2.9277   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -1.7284   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -1.9923   -3.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -2.6816    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.5289    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -1.4880    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -3.0298    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.8596   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.1319    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -2.4156   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -3.0899    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -3.0454    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.1633    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179   -1.6342    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    1.4777   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221    2.3780   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    1.7588    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    2.2770   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    0.9959   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -0.5176   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.5700   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.8226    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.6659   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525    2.6070    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    1.6378   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    0.1119   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    0.9436    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    1.8172    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.3927    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  7  1  0
 30 14  1  0
 26 15  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       3.512 -10.983   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.400  -9.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.675  -8.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.564  -7.047   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.178  -6.376   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.839  -6.183   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.211  -4.918   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.937  -5.782   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.219  -3.741   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.703  -4.012   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   26   28                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   11   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    7   10   27                                             
CONECT   27   26                                                            
CONECT   28    7   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0254144
HETATM    1  C1  UNL     1       5.106  -2.346   2.302  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.219  -0.926   2.811  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.895  -0.201   2.705  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.496  -0.182   1.279  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.226  -0.713   0.409  1.00  0.00           O  
HETATM    6  O2  UNL     1       2.324   0.409   0.827  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.986   0.398  -0.579  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.027   1.084  -1.351  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.815   1.783  -0.673  1.00  0.00           O  
HETATM   10  C7  UNL     1       3.285   1.066  -2.783  1.00  0.00           C  
HETATM   11  O4  UNL     1       4.399   1.867  -3.140  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.866  -1.031  -1.112  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.585  -0.960  -1.989  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.263  -0.180  -1.051  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.559   0.336  -1.506  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.395  -0.628  -2.281  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.897  -0.456  -2.002  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.043  -0.724  -0.574  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.861  -1.609  -0.053  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.886  -1.755   1.397  1.00  0.00           C  
HETATM   21  O5  UNL     1      -5.962  -2.107   1.991  1.00  0.00           O  
HETATM   22  C17 UNL     1      -3.680  -1.503   2.206  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.576  -0.952   1.291  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.206   0.052   0.409  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.209   0.944   1.155  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.270   0.977  -0.333  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.391   1.768   0.548  1.00  0.00           C  
HETATM   28  O6  UNL     1      -1.895   1.697   1.872  1.00  0.00           O  
HETATM   29  C23 UNL     1       0.051   1.426   0.640  1.00  0.00           C  
HETATM   30  C24 UNL     1       0.625   0.988  -0.708  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.588   2.159  -1.593  1.00  0.00           C  
HETATM   32  H1  UNL     1       4.020  -2.574   2.245  1.00  0.00           H  
HETATM   33  H2  UNL     1       5.520  -2.462   1.294  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.647  -3.037   2.973  1.00  0.00           H  
HETATM   35  H4  UNL     1       5.599  -0.919   3.869  1.00  0.00           H  
HETATM   36  H5  UNL     1       6.006  -0.419   2.219  1.00  0.00           H  
HETATM   37  H6  UNL     1       4.090   0.838   3.089  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.128  -0.652   3.348  1.00  0.00           H  
HETATM   39  H8  UNL     1       2.454   1.479  -3.351  1.00  0.00           H  
HETATM   40  H9  UNL     1       3.442   0.038  -3.195  1.00  0.00           H  
HETATM   41  H10 UNL     1       5.125   1.269  -3.449  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.636  -1.699  -0.257  1.00  0.00           H  
HETATM   43  H12 UNL     1       2.728  -1.345  -1.694  1.00  0.00           H  
HETATM   44  H13 UNL     1       0.784  -0.515  -2.955  1.00  0.00           H  
HETATM   45  H14 UNL     1       0.186  -1.987  -2.081  1.00  0.00           H  
HETATM   46  H15 UNL     1      -0.316  -0.795  -0.114  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.363   1.176  -2.226  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.290  -0.517  -3.380  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.125  -1.701  -2.070  1.00  0.00           H  
HETATM   50  H19 UNL     1      -4.427  -1.175  -2.626  1.00  0.00           H  
HETATM   51  H20 UNL     1      -4.144   0.589  -2.272  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.486  -2.193  -0.697  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.327  -2.518   2.556  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.831  -0.906   3.102  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.773  -0.628   1.944  1.00  0.00           H  
HETATM   56  H25 UNL     1      -2.306  -1.854   0.663  1.00  0.00           H  
HETATM   57  H26 UNL     1      -4.161   2.002   0.759  1.00  0.00           H  
HETATM   58  H27 UNL     1      -4.063   0.920   2.243  1.00  0.00           H  
HETATM   59  H28 UNL     1      -5.260   0.638   0.972  1.00  0.00           H  
HETATM   60  H29 UNL     1      -2.991   1.714  -0.815  1.00  0.00           H  
HETATM   61  H30 UNL     1      -1.448   2.878   0.329  1.00  0.00           H  
HETATM   62  H31 UNL     1      -1.186   1.729   2.536  1.00  0.00           H  
HETATM   63  H32 UNL     1       0.208   0.579   1.339  1.00  0.00           H  
HETATM   64  H33 UNL     1       0.639   2.298   0.953  1.00  0.00           H  
HETATM   65  H34 UNL     1      -0.082   2.986  -1.170  1.00  0.00           H  
HETATM   66  H35 UNL     1       1.597   2.670  -1.542  1.00  0.00           H  
HETATM   67  H36 UNL     1       0.374   2.008  -2.652  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   35   36
CONECT    3    4   37   38
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   12   30
CONECT    8    9    9   10
CONECT   10   11   39   40
CONECT   11   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   30   46
CONECT   15   16   26   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   19   24
CONECT   19   20   52
CONECT   20   21   21   22
CONECT   22   23   53   54
CONECT   23   24   55   56
CONECT   24   25   26
CONECT   25   57   58   59
CONECT   26   27   60
CONECT   27   28   29   61
CONECT   28   62
CONECT   29   30   63   64
CONECT   30   31
CONECT   31   65   66   67
END

HMDB0253243
     RDKit          3D
Hydrocortisone 17-butyrate
 67 70  0  0  0  0  0  0  0  0999 V2000
    6.4522    2.9774    1.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1952    2.2000    0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    0.8415    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504   -0.0055    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7312   -1.1544   -0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    0.3961    0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -0.5824   -0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.8726   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   -0.1279   -2.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -1.8886   -2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546   -1.8847   -3.8306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215   -1.7641    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -1.9592    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -1.2456    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -0.9967    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -2.2215    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.1736    0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170   -0.9051    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -0.8348    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3025    0.3172    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5326    0.3935    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5296    1.4533   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1159    1.4836   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951    0.1534   -0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3240    0.0156   -1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.2909    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009    1.2608   -0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    2.4094    0.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    0.7454   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -0.0126    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719    0.8211    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    4.0127    0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6370    3.0010    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    2.5020    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    2.7617    0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    2.1356    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    1.0066   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2979    0.3686    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9094   -2.9277   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -1.7284   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -1.9923   -3.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -2.6816    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.5289    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -1.4880    2.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837   -3.0298    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023   -1.8596   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584   -1.1319    1.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -2.4156   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -3.0899    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1497   -3.0454    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -2.1633    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179   -1.6342    0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    1.4777   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221    2.3780   -0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0752    1.7588    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843    2.2770   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963    0.9959   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4693   -0.5176   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2302   -0.5700   -2.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.8226    1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    1.6659   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5525    2.6070    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    1.6378   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    0.1119   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    0.9436    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    1.8172    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    0.3927    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30  7  1  0
 30 14  1  0
 26 15  1  0
 24 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 31 65  1  0
 31 66  1  0
 31 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hydrocortisone 17-butyric acid	Generator
Hydrocortisone butyric acid	HMDB
Locoid	HMDB
Locoid C	HMDB
Cortisol 17-butyrate	HMDB
Hydrocortisone-17-butyrate	HMDB
Hydrocortisone 17-butyrate	MeSH

Chemical Formula

C₂₅H₃₆O₆

Average Molecular Weight

432.557

Monoisotopic Molecular Weight

432.251188879

IUPAC Name

17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl butanoate

Traditional Name

17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl butanoate

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C)C(=O)CO

InChI Identifier

InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3

InChI Key

BMCQMVFGOVHVNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
Steroid ester
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
11-hydroxysteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-acyloxy ketone
Alpha-hydroxy ketone
Cyclic alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	3.21	ALOGPS
logP	2.86	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.75	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	115.78 m³·mol⁻¹	ChemAxon
Polarizability	47.57 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	234.801	30932474
DeepCCS	[M+Na]+	210.03	30932474
AllCCS	[M+H]+	204.9	32859911
AllCCS	[M+H-H2O]+	202.9	32859911
AllCCS	[M+NH4]+	206.7	32859911
AllCCS	[M+Na]+	207.2	32859911
AllCCS	[M-H]-	203.3	32859911
AllCCS	[M+Na-2H]-	204.6	32859911
AllCCS	[M+HCOO]-	206.1	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydrocortisone 17-butyrate,1TMS,isomer #1	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	3539.0	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,1TMS,isomer #1	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	3322.2	Standard non polar	33892256
Hydrocortisone 17-butyrate,1TMS,isomer #1	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	4034.1	Standard polar	33892256
Hydrocortisone 17-butyrate,1TMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	3660.2	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,1TMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	3473.2	Standard non polar	33892256
Hydrocortisone 17-butyrate,1TMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	4036.0	Standard polar	33892256
Hydrocortisone 17-butyrate,1TMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	3541.4	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,1TMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	3393.4	Standard non polar	33892256
Hydrocortisone 17-butyrate,1TMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	4084.2	Standard polar	33892256
Hydrocortisone 17-butyrate,1TMS,isomer #4	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	3572.6	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,1TMS,isomer #4	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	3355.4	Standard non polar	33892256
Hydrocortisone 17-butyrate,1TMS,isomer #4	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	4051.2	Standard polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #1	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	3600.7	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #1	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	3391.9	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #1	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	3986.1	Standard polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #2	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	3489.7	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #2	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	3310.5	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #2	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	4010.2	Standard polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	3461.6	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	3342.0	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	4029.3	Standard polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	3600.4	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	3462.6	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	4020.6	Standard polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #5	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	3558.3	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #5	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	3499.9	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #5	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	4038.1	Standard polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #6	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	3484.5	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #6	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	3429.1	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TMS,isomer #6	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	4072.8	Standard polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	3506.6	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	3367.4	Standard non polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C)CC21C	3938.3	Standard polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	3477.0	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	3404.6	Standard non polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	3938.5	Standard polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #3	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	3399.8	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #3	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	3348.4	Standard non polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #3	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	3992.9	Standard polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	3486.2	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	3513.7	Standard non polar	33892256
Hydrocortisone 17-butyrate,3TMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O)CC21C	4010.1	Standard polar	33892256
Hydrocortisone 17-butyrate,4TMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	3389.5	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,4TMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	3386.9	Standard non polar	33892256
Hydrocortisone 17-butyrate,4TMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C)O[Si](C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C)CC21C	3908.6	Standard polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #1	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3803.8	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #1	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3588.5	Standard non polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #1	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4159.7	Standard polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	3938.7	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	3728.6	Standard non polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	4161.2	Standard polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	3794.7	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	3608.0	Standard non polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	4200.8	Standard polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #4	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	3822.4	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #4	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	3610.3	Standard non polar	33892256
Hydrocortisone 17-butyrate,1TBDMS,isomer #4	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	4181.8	Standard polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #1	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4119.7	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #1	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3874.8	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #1	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4183.6	Standard polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #2	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3989.7	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #2	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3763.5	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #2	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4206.4	Standard polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3948.8	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3762.2	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #3	CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4215.0	Standard polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	4092.2	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	3911.9	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C	4225.7	Standard polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #5	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	4057.8	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #5	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	3923.7	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #5	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	4230.7	Standard polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #6	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	3971.1	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #6	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	3809.9	Standard non polar	33892256
Hydrocortisone 17-butyrate,2TBDMS,isomer #6	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	4270.8	Standard polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4218.1	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3987.1	Standard non polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4163.5	Standard polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4167.0	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3995.3	Standard non polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #2	CCCC(=O)OC1(C(=O)CO[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4149.8	Standard polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #3	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4126.5	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #3	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3897.7	Standard non polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #3	CCCC(=O)OC1(C(=CO)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4214.5	Standard polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	4195.8	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	4048.6	Standard non polar	33892256
Hydrocortisone 17-butyrate,3TBDMS,isomer #4	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O)CC21C	4243.8	Standard polar	33892256
Hydrocortisone 17-butyrate,4TBDMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4306.5	Semi standard non polar	33892256
Hydrocortisone 17-butyrate,4TBDMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4071.6	Standard non polar	33892256
Hydrocortisone 17-butyrate,4TBDMS,isomer #1	CCCC(=O)OC1(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4138.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrocortisone 17-butyrate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmi-6391300000-42784499a9ba40355998	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrocortisone 17-butyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrocortisone 17-butyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydrocortisone 17-butyrate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortisone 17-butyrate 10V, Positive-QTOF	splash10-001i-0005900000-fbbed2e6179c2c11e997	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortisone 17-butyrate 20V, Positive-QTOF	splash10-03xr-0978800000-b7411aaa2e9b8f25d6d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortisone 17-butyrate 40V, Positive-QTOF	splash10-0btc-0920000000-833aea47d33f4080e414	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortisone 17-butyrate 10V, Negative-QTOF	splash10-001i-0001900000-b7b52135612c9a69ba21	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortisone 17-butyrate 20V, Negative-QTOF	splash10-0059-2009100000-3e49d5d99ee06970b3f0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydrocortisone 17-butyrate 40V, Negative-QTOF	splash10-014i-9000000000-74900437ce8ab8230ac6	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

3516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Hydrocortisone butyrate

METLIN ID

Not Available

PubChem Compound

3642

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 Hydrocortisone 17-butyrate (HMDB0253243)

MOL for HMDB0253243 (Hydrocortisone 17-butyrate)

3D MOL for HMDB0253243 (Hydrocortisone 17-butyrate)

3D SDF for HMDB0253243 (Hydrocortisone 17-butyrate)

3D-SDF for HMDB0253243 (Hydrocortisone 17-butyrate)

PDB for HMDB0253243 (Hydrocortisone 17-butyrate)

3D PDB for HMDB0253243 (Hydrocortisone 17-butyrate)

SMILES for HMDB0253243 (Hydrocortisone 17-butyrate)

INCHI for HMDB0253243 (Hydrocortisone 17-butyrate)

Structure for HMDB0253243 (Hydrocortisone 17-butyrate)

3D Structure for HMDB0253243 (Hydrocortisone 17-butyrate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra