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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:21:55 UTC

Update Date

2021-09-26 23:02:54 UTC

HMDB ID

HMDB0251082

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dexamethasone palmitate

Description

2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-2-oxoethyl hexadecanoate belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review very few articles have been published on 2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-2-oxoethyl hexadecanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dexamethasone palmitate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dexamethasone palmitate 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


  Mrv1652309112110222D          

 45 48  0  0  0  0            999 V2000
    9.1867  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9012  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0446  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7591  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4736  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1880  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9025  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6170  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3315  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0459  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7604  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4749  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1893  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9038  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9038  -10.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6183  -12.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3328  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0472  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0472  -12.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7617  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2768  -11.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7617  -10.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5463  -10.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5463  -11.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2608  -11.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2608   -9.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9753   -8.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4042   -8.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3108  -11.3633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6897  -11.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4601  -12.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4518  -11.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0973  -12.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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
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 15 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 25 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
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 28 42  1  0  0  0  0
 26 43  1  0  0  0  0
 23 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END

HMDB0251082
     RDKit          3D
Dexamethasone palmitate
104107  0  0  0  0  0  0  0  0999 V2000
   12.4355    2.0431    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9864    2.1811    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    1.7403   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991    0.3051   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7977   -0.3575   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -0.5871   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211   -1.4769   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596   -1.1519    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    0.0105    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    0.1045    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -0.8454    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2218    0.1431   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.3782   -2.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    1.6302   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    2.4901   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4804    0.6145   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8730    0.6833   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655   -0.0229   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2472    0.4877   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4371    0.3423    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5343   -0.2133    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8101   -0.4012    1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8739   -0.9394    2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7779    0.0700    2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6645    0.6336    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2117   -0.4324    2.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 19 77  1  0
 19 78  1  0
 23 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 32 92  1  0
 35 93  1  0
 36 94  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
 41 98  1  0
 42 99  1  0
 43100  1  0
 43101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
M  END


  Mrv1652309112110222D          

 45 48  0  0  0  0            999 V2000
    9.1867  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9012  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0446  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7591  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4736  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1880  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9025  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6170  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3315  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0459  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7604  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4749  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1893  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9038  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9038  -10.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6183  -12.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3328  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0472  -12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0472  -12.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7617  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2768  -11.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7617  -10.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5463  -10.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5463  -11.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2608  -11.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9753  -11.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9753  -10.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2608  -10.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2608   -9.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9753   -8.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6897   -9.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4042   -8.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1187   -9.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8331   -8.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1187  -10.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4042  -10.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6897  -10.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6897  -11.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3108  -11.3633    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.6897  -11.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4601  -12.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4518  -11.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0973  -12.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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  1  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 41  1  0  0  0  0
 28 42  1  0  0  0  0
 26 43  1  0  0  0  0
 23 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251082

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3

> <INCHI_KEY>
WDPYZTKOEFDTCU-UHFFFAOYSA-N

> <FORMULA>
C38H59FO6

> <MOLECULAR_WEIGHT>
630.882

> <EXACT_MASS>
630.429567783

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.87461016251928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl hexadecanoate

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
8.602623582000003

> <ALOGPS_LOGS>
-6.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.667411730823762

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.440789697138932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3933772467294654

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
176.08430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251082
     RDKit          3D
Dexamethasone palmitate
104107  0  0  0  0  0  0  0  0999 V2000
   12.4355    2.0431    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9864    2.1811    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    1.7403   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991    0.3051   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7977   -0.3575   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -0.5871   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211   -1.4769   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596   -1.1519    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    0.0105    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    0.1045    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -0.8454    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -2.2671    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -2.5190   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.9880   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -2.6186    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -2.0908    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678   -2.8292    0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.7941    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -0.2782    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -0.3056   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.8169   -1.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    0.1431   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.3782   -2.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    1.6302   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074    2.4901   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7852    1.9664   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804    0.6145   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8730    0.6833   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655   -0.0229   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2472    0.4877   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4371    0.3423    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5343   -0.2133    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8101   -0.4012    1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8739   -0.9394    2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7779    0.0700    2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6645    0.6336    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3657    0.8330    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3285    2.3517    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    0.1841    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852   -1.1837    0.4220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516    0.3527    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117   -0.4324    2.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -0.1070    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -0.2655   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -1.7109   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7317    0.9826    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6128    2.2791   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0936    2.7044    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7193    1.4864    1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7059    3.2118    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1025    1.9511    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5175    2.3817   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6153    0.3921   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   -0.2342    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3514   -1.3637   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1165    0.1657   -2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    0.3933   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0557   -0.9701   -2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372   -2.5053   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6631   -1.6654   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020   -0.9927    1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -2.0581    1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    0.0759    2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    0.9866    0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    1.1588    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    0.1442   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -0.4576    1.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -0.7893    2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -2.8849    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -2.7574    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -1.9572   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -3.5984   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -0.8958   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -2.3158   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -3.7064    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -2.3963    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    0.7670    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1265   -0.9106    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    0.3186   -3.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796    1.9318   -2.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    2.2892   -0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    3.5433   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    2.6006    0.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578    2.7091   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117    2.2788   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4484    0.3099   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1726    1.7739   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6881    0.2106   -2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9186   -1.1254   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4441    1.5093   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9703   -0.1872   -1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3131   -0.5714   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9972   -0.0775    3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9610    0.9561    3.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164    2.6541   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3191    2.7638    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9008    2.8800    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924    1.3918    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3700   -0.5373    3.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    0.5937    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3969   -1.1161    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6432   -1.8333   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -2.1462   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905   -2.3280   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 22  1  0
 44 27  1  0
 39 28  1  0
 37 31  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 14 73  1  0
 14 74  1  0
 15 75  1  0
 15 76  1  0
 19 77  1  0
 19 78  1  0
 23 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 32 92  1  0
 35 93  1  0
 36 94  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
 41 98  1  0
 42 99  1  0
 43100  1  0
 43101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      17.149 -22.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.482 -21.820   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.816 -22.590   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.150 -21.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.483 -22.590   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.817 -21.820   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.151 -22.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.484 -21.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.818 -22.590   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.152 -21.820   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.485 -22.590   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.819 -21.820   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.153 -22.590   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.486 -21.820   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.820 -22.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.154 -21.820   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      37.154 -20.280   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      38.487 -22.590   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      39.821 -21.820   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.155 -22.590   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      41.155 -24.130   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      42.488 -21.820   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.583 -20.575   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.488 -19.329   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.953 -19.805   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.953 -21.345   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.287 -22.115   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.620 -21.345   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.620 -19.805   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.287 -19.035   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.287 -17.495   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      46.620 -16.725   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      47.954 -17.495   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      49.288 -16.725   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.622 -17.495   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      51.955 -16.725   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      50.622 -19.035   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      49.288 -19.805   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      47.954 -19.035   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      47.954 -20.575   0.000  0.00  0.00           C+0
HETATM   41  F   UNK     0      47.247 -21.211   0.000  0.00  0.00           F+0
HETATM   42  O   UNK     0      47.954 -22.115   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      43.792 -22.876   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      40.043 -20.575   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      43.115 -23.227   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26   45                                             
CONECT   23   22   24   44                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   22   27   43                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30   39   41                                             
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   33   29   40                                             
CONECT   40   39                                                            
CONECT   41   29                                                            
CONECT   42   28                                                            
CONECT   43   26                                                            
CONECT   44   23                                                            
CONECT   45   22                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0251082
HETATM    1  C1  UNL     1      12.436   2.043   0.621  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.986   2.181   0.965  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.135   1.740  -0.234  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.499   0.305  -0.502  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.798  -0.358  -1.603  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.351  -0.587  -1.617  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.721  -1.477  -0.639  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.660  -1.152   0.791  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.869   0.010   1.226  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.410   0.104   1.040  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.512  -0.845   1.713  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.438  -2.267   1.361  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.886  -2.519  -0.027  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.454  -1.988  -0.155  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.520  -2.619   0.839  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.127  -2.091   0.638  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.768  -2.829   0.161  1.00  0.00           O  
HETATM   18  O2  UNL     1      -0.202  -0.794   0.972  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.537  -0.278   0.794  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.995  -0.306  -0.595  1.00  0.00           C  
HETATM   21  O3  UNL     1      -1.154  -0.817  -1.381  1.00  0.00           O  
HETATM   22  C19 UNL     1      -3.222   0.143  -1.207  1.00  0.00           C  
HETATM   23  O4  UNL     1      -3.252  -0.378  -2.551  1.00  0.00           O  
HETATM   24  C20 UNL     1      -3.318   1.630  -1.408  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.507   2.490  -0.524  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.785   1.966  -1.223  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.480   0.615  -1.357  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.873   0.683  -0.869  1.00  0.00           C  
HETATM   29  C25 UNL     1      -7.865  -0.023  -1.775  1.00  0.00           C  
HETATM   30  C26 UNL     1      -9.247   0.488  -1.378  1.00  0.00           C  
HETATM   31  C27 UNL     1      -9.437   0.342   0.097  1.00  0.00           C  
HETATM   32  C28 UNL     1     -10.534  -0.213   0.521  1.00  0.00           C  
HETATM   33  C29 UNL     1     -10.810  -0.401   1.926  1.00  0.00           C  
HETATM   34  O5  UNL     1     -11.874  -0.939   2.336  1.00  0.00           O  
HETATM   35  C30 UNL     1      -9.778   0.070   2.867  1.00  0.00           C  
HETATM   36  C31 UNL     1      -8.665   0.634   2.428  1.00  0.00           C  
HETATM   37  C32 UNL     1      -8.366   0.833   1.028  1.00  0.00           C  
HETATM   38  C33 UNL     1      -8.329   2.352   0.792  1.00  0.00           C  
HETATM   39  C34 UNL     1      -7.095   0.184   0.518  1.00  0.00           C  
HETATM   40  F1  UNL     1      -7.385  -1.184   0.422  1.00  0.00           F  
HETATM   41  C35 UNL     1      -5.952   0.353   1.438  1.00  0.00           C  
HETATM   42  O6  UNL     1      -6.212  -0.432   2.587  1.00  0.00           O  
HETATM   43  C36 UNL     1      -4.637  -0.107   0.886  1.00  0.00           C  
HETATM   44  C37 UNL     1      -4.534  -0.266  -0.573  1.00  0.00           C  
HETATM   45  C38 UNL     1      -4.783  -1.711  -0.978  1.00  0.00           C  
HETATM   46  H1  UNL     1      12.732   0.983   0.778  1.00  0.00           H  
HETATM   47  H2  UNL     1      12.613   2.279  -0.443  1.00  0.00           H  
HETATM   48  H3  UNL     1      13.094   2.704   1.227  1.00  0.00           H  
HETATM   49  H4  UNL     1      10.719   1.486   1.803  1.00  0.00           H  
HETATM   50  H5  UNL     1      10.706   3.212   1.247  1.00  0.00           H  
HETATM   51  H6  UNL     1       9.103   1.951   0.005  1.00  0.00           H  
HETATM   52  H7  UNL     1      10.517   2.382  -1.082  1.00  0.00           H  
HETATM   53  H8  UNL     1      11.615   0.392  -0.864  1.00  0.00           H  
HETATM   54  H9  UNL     1      10.619  -0.234   0.440  1.00  0.00           H  
HETATM   55  H10 UNL     1      10.351  -1.364  -1.756  1.00  0.00           H  
HETATM   56  H11 UNL     1      10.116   0.166  -2.589  1.00  0.00           H  
HETATM   57  H12 UNL     1       7.767   0.393  -1.590  1.00  0.00           H  
HETATM   58  H13 UNL     1       8.056  -0.970  -2.651  1.00  0.00           H  
HETATM   59  H14 UNL     1       8.237  -2.505  -0.699  1.00  0.00           H  
HETATM   60  H15 UNL     1       6.663  -1.665  -0.992  1.00  0.00           H  
HETATM   61  H16 UNL     1       8.702  -0.993   1.224  1.00  0.00           H  
HETATM   62  H17 UNL     1       7.340  -2.058   1.369  1.00  0.00           H  
HETATM   63  H18 UNL     1       7.055   0.076   2.372  1.00  0.00           H  
HETATM   64  H19 UNL     1       7.286   0.987   0.834  1.00  0.00           H  
HETATM   65  H20 UNL     1       5.118   1.159   1.371  1.00  0.00           H  
HETATM   66  H21 UNL     1       5.179   0.144  -0.074  1.00  0.00           H  
HETATM   67  H22 UNL     1       3.424  -0.458   1.683  1.00  0.00           H  
HETATM   68  H23 UNL     1       4.691  -0.789   2.852  1.00  0.00           H  
HETATM   69  H24 UNL     1       5.331  -2.885   1.463  1.00  0.00           H  
HETATM   70  H25 UNL     1       3.698  -2.757   2.065  1.00  0.00           H  
HETATM   71  H26 UNL     1       4.458  -1.957  -0.779  1.00  0.00           H  
HETATM   72  H27 UNL     1       3.923  -3.598  -0.237  1.00  0.00           H  
HETATM   73  H28 UNL     1       2.466  -0.896  -0.110  1.00  0.00           H  
HETATM   74  H29 UNL     1       2.101  -2.316  -1.163  1.00  0.00           H  
HETATM   75  H30 UNL     1       1.490  -3.706   0.626  1.00  0.00           H  
HETATM   76  H31 UNL     1       1.780  -2.396   1.903  1.00  0.00           H  
HETATM   77  H32 UNL     1      -1.461   0.767   1.140  1.00  0.00           H  
HETATM   78  H33 UNL     1      -2.127  -0.911   1.501  1.00  0.00           H  
HETATM   79  H34 UNL     1      -3.571   0.319  -3.162  1.00  0.00           H  
HETATM   80  H35 UNL     1      -3.080   1.932  -2.467  1.00  0.00           H  
HETATM   81  H36 UNL     1      -1.405   2.289  -0.664  1.00  0.00           H  
HETATM   82  H37 UNL     1      -2.598   3.543  -0.953  1.00  0.00           H  
HETATM   83  H38 UNL     1      -2.821   2.601   0.511  1.00  0.00           H  
HETATM   84  H39 UNL     1      -5.158   2.709  -1.932  1.00  0.00           H  
HETATM   85  H40 UNL     1      -4.912   2.279  -0.169  1.00  0.00           H  
HETATM   86  H41 UNL     1      -5.448   0.310  -2.404  1.00  0.00           H  
HETATM   87  H42 UNL     1      -7.173   1.774  -0.925  1.00  0.00           H  
HETATM   88  H43 UNL     1      -7.688   0.211  -2.824  1.00  0.00           H  
HETATM   89  H44 UNL     1      -7.919  -1.125  -1.577  1.00  0.00           H  
HETATM   90  H45 UNL     1      -9.444   1.509  -1.741  1.00  0.00           H  
HETATM   91  H46 UNL     1      -9.970  -0.187  -1.872  1.00  0.00           H  
HETATM   92  H47 UNL     1     -11.313  -0.571  -0.174  1.00  0.00           H  
HETATM   93  H48 UNL     1      -9.997  -0.077   3.917  1.00  0.00           H  
HETATM   94  H49 UNL     1      -7.961   0.956   3.178  1.00  0.00           H  
HETATM   95  H50 UNL     1      -8.816   2.654  -0.134  1.00  0.00           H  
HETATM   96  H51 UNL     1      -7.319   2.764   0.842  1.00  0.00           H  
HETATM   97  H52 UNL     1      -8.901   2.880   1.612  1.00  0.00           H  
HETATM   98  H53 UNL     1      -5.892   1.392   1.823  1.00  0.00           H  
HETATM   99  H54 UNL     1      -5.370  -0.537   3.123  1.00  0.00           H  
HETATM  100  H55 UNL     1      -3.872   0.594   1.263  1.00  0.00           H  
HETATM  101  H56 UNL     1      -4.397  -1.116   1.336  1.00  0.00           H  
HETATM  102  H57 UNL     1      -5.643  -1.833  -1.650  1.00  0.00           H  
HETATM  103  H58 UNL     1      -3.910  -2.146  -1.533  1.00  0.00           H  
HETATM  104  H59 UNL     1      -4.990  -2.328  -0.058  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   71   72
CONECT   14   15   73   74
CONECT   15   16   75   76
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   77   78
CONECT   20   21   21   22
CONECT   22   23   24   44
CONECT   23   79
CONECT   24   25   26   80
CONECT   25   81   82   83
CONECT   26   27   84   85
CONECT   27   28   44   86
CONECT   28   29   39   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   32   37
CONECT   32   33   92
CONECT   33   34   34   35
CONECT   35   36   36   93
CONECT   36   37   94
CONECT   37   38   39
CONECT   38   95   96   97
CONECT   39   40   41
CONECT   41   42   43   98
CONECT   42   99
CONECT   43   44  100  101
CONECT   44   45
CONECT   45  102  103  104
END

HMDB0251082
     RDKit          3D
Dexamethasone palmitate
104107  0  0  0  0  0  0  0  0999 V2000
   12.4355    2.0431    0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9864    2.1811    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    1.7403   -0.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991    0.3051   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7977   -0.3575   -1.6028 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -0.5871   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7211   -1.4769   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6596   -1.1519    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689    0.0105    1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097    0.1045    1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -0.8454    1.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -2.2671    1.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -2.5190   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.9880   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198   -2.6186    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267   -2.0908    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7678   -2.8292    0.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.7941    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5373   -0.2782    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -0.3056   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -0.8169   -1.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2218    0.1431   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517   -0.3782   -2.5511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    1.6302   -1.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7852    1.9664   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8655   -0.0229   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5343   -0.2133    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8101   -0.4012    1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8739   -0.9394    2.3361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7779    0.0700    2.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6645    0.6336    2.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3657    0.8330    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3285    2.3517    0.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951    0.1841    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3852   -1.1837    0.4220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9516    0.3527    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2117   -0.4324    2.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6369   -0.1070    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339   -0.2655   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7826   -1.7109   -0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1182    1.1588    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    0.1442   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6906   -0.7893    2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -2.8849    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -2.7574    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4582   -1.9572   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9233   -3.5984   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4656   -0.8958   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -2.3158   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900   -3.7064    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7804   -2.3963    1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1265   -0.9106    1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4484    0.3099   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6881    0.2106   -2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9186   -1.1254   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8164    2.6541   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3191    2.7638    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9008    2.8800    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9905   -2.3280   -0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl}-2-oxoethyl hexadecanoic acid	Generator
Dexamethasone palmitic acid	Generator

Chemical Formula

C₃₈H₅₉FO₆

Average Molecular Weight

630.882

Monoisotopic Molecular Weight

630.429567783

IUPAC Name

2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl hexadecanoate

Traditional Name

2-{1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl}-2-oxoethyl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C

InChI Identifier

InChI=1S/C38H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(43)45-26-33(42)38(44)27(2)23-31-30-20-19-28-24-29(40)21-22-35(28,3)37(30,39)32(41)25-36(31,38)4/h21-22,24,27,30-32,41,44H,5-20,23,25-26H2,1-4H3

InChI Key

WDPYZTKOEFDTCU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
Oxosteroid
9-halo-steroid
Halo-steroid
Hydroxysteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Fluorohydrin
Halohydrin
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Alkyl halide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Non-excretory biofluid

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	7.05	ALOGPS
logP	8.6	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	-3.4	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	18	ChemAxon
Refractivity	176.08 m³·mol⁻¹	ChemAxon
Polarizability	74.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]-	281.425	30932474
DeepCCS	[M+Na]+	256.849	30932474
AllCCS	[M+H]+	247.6	32859911
AllCCS	[M+H-H2O]+	247.1	32859911
AllCCS	[M+NH4]+	248.1	32859911
AllCCS	[M+Na]+	248.2	32859911
AllCCS	[M-H]-	234.2	32859911
AllCCS	[M+Na-2H]-	238.7	32859911
AllCCS	[M+HCOO]-	243.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dexamethasone palmitate	CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	5606.7	Standard polar	33892256
Dexamethasone palmitate	CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	4118.0	Standard non polar	33892256
Dexamethasone palmitate	CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	4478.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dexamethasone palmitate,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC21C	4548.1	Semi standard non polar	33892256
Dexamethasone palmitate,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC21C	4570.1	Standard non polar	33892256
Dexamethasone palmitate,3TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OC=C(O[Si](C)(C)C)C1(O[Si](C)(C)C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC21C	4902.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dexamethasone palmitate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexamethasone palmitate 10V, Positive-QTOF	splash10-01qc-0002039000-5deb71051e4911e3d9c9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexamethasone palmitate 20V, Positive-QTOF	splash10-0730-1249025000-9eb2b1b4d829b73bbe44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexamethasone palmitate 40V, Positive-QTOF	splash10-05gl-9310120000-44c1ecd402525b597fa3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexamethasone palmitate 10V, Negative-QTOF	splash10-0729-2059001000-563bca7b91c1ec1fb76a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexamethasone palmitate 20V, Negative-QTOF	splash10-003r-1009001000-6c7f4b3e3708b93b3be0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dexamethasone palmitate 40V, Negative-QTOF	splash10-0ac0-4239000000-33cd711847615867b12a	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

2898

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3005

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 Dexamethasone palmitate (HMDB0251082)

MOL for HMDB0251082 (Dexamethasone palmitate)

3D MOL for HMDB0251082 (Dexamethasone palmitate)

3D SDF for HMDB0251082 (Dexamethasone palmitate)

3D-SDF for HMDB0251082 (Dexamethasone palmitate)

PDB for HMDB0251082 (Dexamethasone palmitate)

3D PDB for HMDB0251082 (Dexamethasone palmitate)

SMILES for HMDB0251082 (Dexamethasone palmitate)

INCHI for HMDB0251082 (Dexamethasone palmitate)

Structure for HMDB0251082 (Dexamethasone palmitate)

3D Structure for HMDB0251082 (Dexamethasone palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra