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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:01:46 UTC

Update Date

2021-09-26 22:58:57 UTC

HMDB ID

HMDB0248600

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Aristospan

Description

Aristospan belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Based on a literature review a significant number of articles have been published on Aristospan. This compound has been identified in human blood as reported by (PMID: 31557052 ). Aristospan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Aristospan 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


  Mrv1652309112104022D          

 38 42  0  0  0  0            999 V2000
    3.3696   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4669   -3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -3.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -3.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1339   -2.1386    0.0000 C   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
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 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
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  2 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 20 34  1  0  0  0  0
 18 35  1  0  0  0  0
 17 36  1  0  0  0  0
 16 37  1  0  0  0  0
  2 38  1  0  0  0  0
M  END

HMDB0259148
     RDKit          3D
TRIAMCINOLONE HEXACETONIDE
 79 83  0  0  0  0  0  0  0  0999 V2000
    4.9561    2.1388   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556    1.5560    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    2.0997    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.9558    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    0.0667    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -0.3531   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.4788   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -1.6891   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -2.3023   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -2.2586   -1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -2.6517   -2.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -1.7963   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -1.4499    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -2.3019    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -1.5654    2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -3.5400    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -2.7349    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -2.9559    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -2.7975    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0219   -0.8730   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.4626   -1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    0.9609   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    1.7993   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    3.0914   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    3.8991    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    5.1698    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    3.2550    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    1.9465    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    1.0636    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574    0.2470    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770    0.1437    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -0.5121    1.7959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    0.9483    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    1.8831   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4791   -0.7536   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.1151   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    2.6913   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    1.3423   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    2.8447   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    1.4259    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    3.0437    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    2.4227   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    1.2471    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0499   -3.3611   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.8309   -2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -0.4923    2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -1.9605    3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0868   -4.2973    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -3.2667    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -3.9346   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2934    1.4363   -2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    3.5955   -1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2413    1.4576    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555   -0.7907    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
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 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
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 36 37  1  0
 37 38  1  0
 18 12  1  0
 37 20  1  0
 37 12  1  0
 32 21  1  0
 30 24  1  0
  1 39  1  0
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  3 42  1  0
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  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  9 50  1  0
  9 51  1  0
 15 52  1  0
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 18 58  1  0
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 21 62  1  0
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 23 65  1  0
 23 66  1  0
 25 67  1  0
 28 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
M  END


  Mrv1652309112104022D          

 38 42  0  0  0  0            999 V2000
    3.3696   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4669   -3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -3.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -3.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5252   -5.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3976   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086   -5.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -3.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -3.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 C   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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 20 34  1  0  0  0  0
 18 35  1  0  0  0  0
 17 36  1  0  0  0  0
 16 37  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248600

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3

> <INCHI_KEY>
TZIZWYVVGLXXFV-UHFFFAOYSA-N

> <FORMULA>
C30H41FO7

> <MOLECULAR_WEIGHT>
532.649

> <EXACT_MASS>
532.283631823

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.28288285809636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl}-2-oxoethyl 3,3-dimethylbutanoate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.117414000666667

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.464765081555242

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.633920527833016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.393442201032527

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
138.99289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl}-2-oxoethyl 3,3-dimethylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259148
     RDKit          3D
TRIAMCINOLONE HEXACETONIDE
 79 83  0  0  0  0  0  0  0  0999 V2000
    4.9561    2.1388   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556    1.5560    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    2.0997    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.9558    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    0.0667    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -0.3531   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.4788   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -1.6891   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -2.3023   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -2.2586   -1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -2.6517   -2.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -1.7963   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -1.4499    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -2.3019    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -1.5654    2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -3.5400    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -2.7349    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -2.9559    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -2.7975    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.5472   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -0.8730   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.4626   -1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    0.9609   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    1.7993   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    3.0914   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    3.8991    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    5.1698    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    3.2550    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    1.9465    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    1.0636    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574    0.2470    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770    0.1437    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -0.5121    1.7959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    0.9483    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    1.8831   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    0.0729    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.7536   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.1151   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    2.6913   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    1.3423   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    2.8447   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    1.4259    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    3.0437    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    2.4227   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    1.2471    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    1.7884    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    3.0075    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -0.4566    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235   -0.2371    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -3.3611   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.8309   -2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -0.4923    2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -1.9605    3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -1.7320    2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -3.9677    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -4.2973    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -3.2667    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -3.9346   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -3.7003   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -2.6242    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -1.9318   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.7042   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735   -1.0443   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -0.8024   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159    1.1072   -2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    1.4363   -2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    3.5955   -1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    3.8731    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    1.4576    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555   -0.7907    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106    0.3676   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638    0.6926    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.5061    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    2.5792   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.5090    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    0.7444    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    1.0850   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -0.4097   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    0.4490   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 18 12  1  0
 37 20  1  0
 37 12  1  0
 32 21  1  0
 30 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  9 50  1  0
  9 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 25 67  1  0
 28 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  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       6.290  -6.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.338  -5.779   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.996  -6.506   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.247  -7.404   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.858  -7.542   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.390  -7.075   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.252  -8.112   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.580  -9.616   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.784  -7.644   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.646  -8.681   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.507  -9.718   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.609  -7.542   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.683  -9.820   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.888  -6.661   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.555  -7.465   0.000  0.00  0.00           O+0
HETATM   36  F   UNK     0      15.173  -6.055   0.000  0.00  0.00           F+0
HETATM   37  C   UNK     0      16.121  -6.149   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.850  -3.992   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22   38                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   37                                             
CONECT   17   16    7   18   36                                             
CONECT   18   17   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19    6   21   34                                             
CONECT   21   20    4   22   23                                             
CONECT   22   21    2                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   20                                                            
CONECT   35   18                                                            
CONECT   36   17                                                            
CONECT   37   16                                                            
CONECT   38    2                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0259148
HETATM    1  C1  UNL     1       4.956   2.139  -0.835  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.556   1.556   0.503  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.208   2.100   0.859  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.550   1.956   1.597  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.597   0.067   0.396  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.634  -0.353  -0.674  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.958   0.479  -1.311  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.496  -1.689  -0.958  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.670  -2.302  -1.884  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.233  -2.259  -1.629  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.474  -2.652  -2.530  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.615  -1.796  -0.396  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.534  -1.450   0.550  1.00  0.00           O  
HETATM   14  C10 UNL     1       1.494  -2.302   1.618  1.00  0.00           C  
HETATM   15  C11 UNL     1       1.900  -1.565   2.880  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.357  -3.540   1.450  1.00  0.00           C  
HETATM   17  O5  UNL     1       0.171  -2.735   1.662  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.103  -2.956   0.317  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.556  -2.798   0.075  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.710  -1.547  -0.810  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.022  -0.873  -0.554  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.718  -0.463  -1.798  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.035   0.961  -2.003  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.048   1.799  -0.783  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.966   3.091  -0.897  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.978   3.899   0.303  1.00  0.00           C  
HETATM   27  O6  UNL     1      -3.900   5.170   0.248  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.081   3.255   1.603  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.167   1.946   1.678  1.00  0.00           C  
HETATM   30  C24 UNL     1      -4.168   1.064   0.497  1.00  0.00           C  
HETATM   31  C25 UNL     1      -5.457   0.247   0.490  1.00  0.00           C  
HETATM   32  C26 UNL     1      -2.977   0.144   0.555  1.00  0.00           C  
HETATM   33  F1  UNL     1      -3.073  -0.512   1.796  1.00  0.00           F  
HETATM   34  C27 UNL     1      -1.736   0.948   0.613  1.00  0.00           C  
HETATM   35  O7  UNL     1      -1.559   1.883  -0.366  1.00  0.00           O  
HETATM   36  C28 UNL     1      -0.508   0.073   0.676  1.00  0.00           C  
HETATM   37  C29 UNL     1      -0.479  -0.754  -0.585  1.00  0.00           C  
HETATM   38  C30 UNL     1      -0.180   0.115  -1.770  1.00  0.00           C  
HETATM   39  H1  UNL     1       5.910   2.691  -0.680  1.00  0.00           H  
HETATM   40  H2  UNL     1       5.109   1.342  -1.609  1.00  0.00           H  
HETATM   41  H3  UNL     1       4.218   2.845  -1.240  1.00  0.00           H  
HETATM   42  H4  UNL     1       2.610   1.426   1.510  1.00  0.00           H  
HETATM   43  H5  UNL     1       3.389   3.044   1.452  1.00  0.00           H  
HETATM   44  H6  UNL     1       2.668   2.423  -0.044  1.00  0.00           H  
HETATM   45  H7  UNL     1       6.383   1.247   1.557  1.00  0.00           H  
HETATM   46  H8  UNL     1       5.013   1.788   2.569  1.00  0.00           H  
HETATM   47  H9  UNL     1       5.850   3.007   1.455  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.291  -0.457   1.320  1.00  0.00           H  
HETATM   49  H11 UNL     1       5.623  -0.237   0.127  1.00  0.00           H  
HETATM   50  H12 UNL     1       3.050  -3.361  -1.988  1.00  0.00           H  
HETATM   51  H13 UNL     1       2.929  -1.831  -2.883  1.00  0.00           H  
HETATM   52  H14 UNL     1       1.750  -0.492   2.713  1.00  0.00           H  
HETATM   53  H15 UNL     1       1.386  -1.960   3.777  1.00  0.00           H  
HETATM   54  H16 UNL     1       3.006  -1.732   2.994  1.00  0.00           H  
HETATM   55  H17 UNL     1       2.253  -3.968   0.447  1.00  0.00           H  
HETATM   56  H18 UNL     1       2.087  -4.297   2.209  1.00  0.00           H  
HETATM   57  H19 UNL     1       3.425  -3.267   1.651  1.00  0.00           H  
HETATM   58  H20 UNL     1       0.273  -3.935  -0.028  1.00  0.00           H  
HETATM   59  H21 UNL     1      -1.957  -3.700  -0.463  1.00  0.00           H  
HETATM   60  H22 UNL     1      -2.170  -2.624   0.972  1.00  0.00           H  
HETATM   61  H23 UNL     1      -1.703  -1.932  -1.846  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.676  -1.704  -0.122  1.00  0.00           H  
HETATM   63  H25 UNL     1      -4.673  -1.044  -1.995  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.072  -0.802  -2.665  1.00  0.00           H  
HETATM   65  H27 UNL     1      -5.016   1.107  -2.499  1.00  0.00           H  
HETATM   66  H28 UNL     1      -3.293   1.436  -2.712  1.00  0.00           H  
HETATM   67  H29 UNL     1      -3.889   3.595  -1.849  1.00  0.00           H  
HETATM   68  H30 UNL     1      -4.088   3.873   2.524  1.00  0.00           H  
HETATM   69  H31 UNL     1      -4.241   1.458   2.646  1.00  0.00           H  
HETATM   70  H32 UNL     1      -5.255  -0.791   0.779  1.00  0.00           H  
HETATM   71  H33 UNL     1      -5.911   0.368  -0.511  1.00  0.00           H  
HETATM   72  H34 UNL     1      -6.164   0.693   1.240  1.00  0.00           H  
HETATM   73  H35 UNL     1      -1.755   1.506   1.596  1.00  0.00           H  
HETATM   74  H36 UNL     1      -0.930   2.579  -0.008  1.00  0.00           H  
HETATM   75  H37 UNL     1      -0.458  -0.509   1.599  1.00  0.00           H  
HETATM   76  H38 UNL     1       0.375   0.744   0.647  1.00  0.00           H  
HETATM   77  H39 UNL     1       0.300   1.085  -1.446  1.00  0.00           H  
HETATM   78  H40 UNL     1       0.453  -0.410  -2.498  1.00  0.00           H  
HETATM   79  H41 UNL     1      -1.081   0.449  -2.328  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3    4    5
CONECT    3   42   43   44
CONECT    4   45   46   47
CONECT    5    6   48   49
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   50   51
CONECT   10   11   11   12
CONECT   12   13   18   37
CONECT   13   14
CONECT   14   15   16   17
CONECT   15   52   53   54
CONECT   16   55   56   57
CONECT   17   18
CONECT   18   19   58
CONECT   19   20   59   60
CONECT   20   21   37   61
CONECT   21   22   32   62
CONECT   22   23   63   64
CONECT   23   24   65   66
CONECT   24   25   25   30
CONECT   25   26   67
CONECT   26   27   27   28
CONECT   28   29   29   68
CONECT   29   30   69
CONECT   30   31   32
CONECT   31   70   71   72
CONECT   32   33   34
CONECT   34   35   36   73
CONECT   35   74
CONECT   36   37   75   76
CONECT   37   38
CONECT   38   77   78   79
END

HMDB0259148
     RDKit          3D
TRIAMCINOLONE HEXACETONIDE
 79 83  0  0  0  0  0  0  0  0999 V2000
    4.9561    2.1388   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5556    1.5560    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2084    2.0997    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.9558    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    0.0667    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   -0.3531   -0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.4788   -1.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -1.6891   -0.9578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700   -2.3023   -1.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -2.2586   -1.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742   -2.6517   -2.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149   -1.7963   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -1.4499    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -2.3019    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -1.5654    2.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -3.5400    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -2.7349    1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -2.9559    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -2.7975    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096   -1.5472   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219   -0.8730   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.4626   -1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345    0.9609   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0485    1.7993   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    3.0914   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782    3.8991    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    5.1698    0.2478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    3.2550    1.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    1.9465    1.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1683    1.0636    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4574    0.2470    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770    0.1437    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725   -0.5121    1.7959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7363    0.9483    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    1.8831   -0.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075    0.0729    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791   -0.7536   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.1151   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    2.6913   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1094    1.3423   -1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181    2.8447   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6096    1.4259    1.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    3.0437    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    2.4227   -0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831    1.2471    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    1.7884    2.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8497    3.0075    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906   -0.4566    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235   -0.2371    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -3.3611   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.8309   -2.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -0.4923    2.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -1.9605    3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -1.7320    2.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -3.9677    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -4.2973    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -3.2667    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -3.9346   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566   -3.7003   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -2.6242    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -1.9318   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6765   -1.7042   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6735   -1.0443   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0723   -0.8024   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159    1.1072   -2.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2934    1.4363   -2.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    3.5955   -1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    3.8731    2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    1.4576    2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555   -0.7907    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9106    0.3676   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1638    0.6926    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552    1.5061    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    2.5792   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.5090    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    0.7444    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    1.0850   -1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -0.4097   -2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    0.4490   -2.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 18 12  1  0
 37 20  1  0
 37 12  1  0
 32 21  1  0
 30 24  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
  5 48  1  0
  5 49  1  0
  9 50  1  0
  9 51  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 16 55  1  0
 16 56  1  0
 16 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 25 67  1  0
 28 68  1  0
 29 69  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 34 73  1  0
 35 74  1  0
 36 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0,.0,.0,]icosa-14,17-dien-8-yl}-2-oxoethyl 3,3-dimethylbutanoic acid	HMDB
Triamcinolone hexacetonide	HMDB
9-Fluoro-11 beta,16 alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione cyclic 16,17-acetal with acetone, 21-(3,3-dimethylbutyrate)	HMDB

Chemical Formula

C₃₀H₄₁FO₇

Average Molecular Weight

532.649

Monoisotopic Molecular Weight

532.283631823

IUPAC Name

2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl}-2-oxoethyl 3,3-dimethylbutanoate

Traditional Name

2-{12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl}-2-oxoethyl 3,3-dimethylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C

InChI Identifier

InChI=1S/C30H41FO7/c1-25(2,3)15-24(35)36-16-22(34)30-23(37-26(4,5)38-30)13-20-19-9-8-17-12-18(32)10-11-27(17,6)29(19,31)21(33)14-28(20,30)7/h10-12,19-21,23,33H,8-9,13-16H2,1-7H3

InChI Key

TZIZWYVVGLXXFV-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
9-halo-steroid
Halo-steroid
Hydroxysteroid
Oxosteroid
11-hydroxysteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Ketal
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Fluorohydrin
Halohydrin
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organofluoride
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Organic oxide
Alcohol
Hydrocarbon derivative
Organohalogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	3.9	ALOGPS
logP	4.12	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.99 m³·mol⁻¹	ChemAxon
Polarizability	57.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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]-	251.462	30932474
DeepCCS	[M+Na]+	226.887	30932474
AllCCS	[M+H]+	222.8	32859911
AllCCS	[M+H-H2O]+	221.5	32859911
AllCCS	[M+NH4]+	224.0	32859911
AllCCS	[M+Na]+	224.3	32859911
AllCCS	[M-H]-	221.1	32859911
AllCCS	[M+Na-2H]-	223.5	32859911
AllCCS	[M+HCOO]-	226.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	22.3215 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.9 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aristospan,1TMS,isomer #1	CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC12C	3667.5	Semi standard non polar	33892256
Aristospan,1TMS,isomer #1	CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC12C	3597.1	Standard non polar	33892256
Aristospan,1TMS,isomer #1	CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC12C	3998.0	Standard polar	33892256
Aristospan,2TMS,isomer #1	CC(C)(C)CC(=O)OC=C(O[Si](C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC12C	3541.9	Semi standard non polar	33892256
Aristospan,2TMS,isomer #1	CC(C)(C)CC(=O)OC=C(O[Si](C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC12C	3626.4	Standard non polar	33892256
Aristospan,2TMS,isomer #1	CC(C)(C)CC(=O)OC=C(O[Si](C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C)CC12C	3970.7	Standard polar	33892256
Aristospan,1TBDMS,isomer #2	CC(C)(C)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	3910.2	Semi standard non polar	33892256
Aristospan,1TBDMS,isomer #2	CC(C)(C)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	3918.8	Standard non polar	33892256
Aristospan,1TBDMS,isomer #2	CC(C)(C)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C	4210.5	Standard polar	33892256
Aristospan,2TBDMS,isomer #1	CC(C)(C)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC12C	4023.7	Semi standard non polar	33892256
Aristospan,2TBDMS,isomer #1	CC(C)(C)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC12C	4058.2	Standard non polar	33892256
Aristospan,2TBDMS,isomer #1	CC(C)(C)CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O[Si](C)(C)C(C)(C)C)CC12C	4098.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aristospan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aristospan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aristospan 10V, Positive-QTOF	splash10-01q9-0011690000-65dd025a170209ae8f1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aristospan 20V, Positive-QTOF	splash10-067i-4142980000-ec73df75582471b71b75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aristospan 40V, Positive-QTOF	splash10-0a4i-6973300000-b1c21a3f3a6108b6e0d4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aristospan 10V, Negative-QTOF	splash10-00lr-3900270000-1932e2edaf3b652c71a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aristospan 20V, Negative-QTOF	splash10-014i-3900400000-1640d4de3580e05397c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aristospan 40V, Negative-QTOF	splash10-052f-9003200000-e7510b3fb3e598c8c1fd	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

549640

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Triamcinolone hexacetonide

METLIN ID

Not Available

PubChem Compound

633091

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 Aristospan (HMDB0248600)

MOL for HMDB0248600 (Aristospan)

3D MOL for HMDB0248600 (Aristospan)

3D SDF for HMDB0248600 (Aristospan)

3D-SDF for HMDB0248600 (Aristospan)

PDB for HMDB0248600 (Aristospan)

3D PDB for HMDB0248600 (Aristospan)

SMILES for HMDB0248600 (Aristospan)

INCHI for HMDB0248600 (Aristospan)

Structure for HMDB0248600 (Aristospan)

3D Structure for HMDB0248600 (Aristospan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra