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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:52:25 UTC

Update Date

2021-09-26 23:16:14 UTC

HMDB ID

HMDB0258983

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Thiencynonate

Description

Thiencynonate, also known as thiencynonic acid, belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms. Based on a literature review a small amount of articles have been published on Thiencynonate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Thiencynonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Thiencynonate 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

HMDB0258983
     RDKit          3D
Thiencynonate
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.7404   -0.6466   -2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -0.5213   -1.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    0.8122   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    1.3030   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    1.5114    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.9058    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -0.5959    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.9473    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -1.2828   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.2217    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.0995   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    0.0417    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.4760    1.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.2581   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -0.7111   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.0542   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    1.5140   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    2.7135   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    3.3892   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    2.3211    0.3982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -1.2294    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.4665   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507   -1.7237    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -1.7945    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.7586    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   -0.4866   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.0894   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.6649   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    1.0191   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    1.4900   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    2.2500   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    2.6153    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    1.1424    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    1.1465    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    1.4113    2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8695    3.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.1523    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -1.8042    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -2.3676   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -1.2564    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    0.5730    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.1757   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.8873   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    3.1867   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    4.3838   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -2.2244    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -0.6223   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -2.3786   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533   -0.8444    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596   -2.5921    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -2.7980    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -1.5216    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721    0.2079    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -0.8730    2.3176 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
  8 10  1  0
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 12 14  1  0
 14 15  1  0
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 17 18  1  0
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 19 20  1  0
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 23 24  1  0
 24 25  1  0
  9  2  1  0
 20 16  1  0
 25 21  1  0
 10  4  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
M  END

  Mrv1652309112122522D          

 25 28  0  0  0  0            999 V2000
   -0.7311    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    0.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791   -0.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0497   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7507    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    0.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3183   -2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4410   -1.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5660    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -0.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -0.9579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    0.2993    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
  2  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258983

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CC2CCCC(C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO3S/c1-21-12-14-6-4-7-15(13-21)18(14)24-19(22)20(23,16-8-2-3-9-16)17-10-5-11-25-17/h5,10-11,14-16,18,23H,2-4,6-9,12-13H2,1H3

> <INCHI_KEY>
HWOPJWQXNMXFQJ-UHFFFAOYSA-N

> <FORMULA>
C20H29NO3S

> <MOLECULAR_WEIGHT>
363.52

> <EXACT_MASS>
363.186814972

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58535592463231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-3-azabicyclo[3.3.1]nonan-9-yl 2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4480890399151445

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.194305715661178

> <JCHEM_PKA_STRONGEST_BASIC>
9.726155550587206

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
98.55420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3-azabicyclo[3.3.1]nonan-9-yl cyclopentyl(hydroxy)thiophen-2-ylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258983
     RDKit          3D
Thiencynonate
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.7404   -0.6466   -2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -0.5213   -1.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    0.8122   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    1.3030   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    1.5114    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.9058    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -0.5959    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.9473    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -1.2828   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.2217    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.0995   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    0.0417    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.4760    1.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.2581   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -0.7111   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.0542   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    1.5140   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    2.7135   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    3.3892   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    2.3211    0.3982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -1.2294    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.4665   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507   -1.7237    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -1.7945    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.7586    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   -0.4866   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.0894   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.6649   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    1.0191   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    1.4900   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    2.2500   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    2.6153    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6104   -1.2564    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    0.5730    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.1757   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2875    3.1867   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    4.3838   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -2.2244    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -0.6223   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -2.3786   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533   -0.8444    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596   -2.5921    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -2.7980    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -1.5216    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721    0.2079    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -0.8730    2.3176 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  9  2  1  0
 20 16  1  0
 25 21  1  0
 10  4  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  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      -1.365   0.499   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.489   0.696   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.521  -0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.959  -1.526   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.365  -0.898   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.916   0.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.287   1.946   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.849   2.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.443   1.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.401   0.471   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.341   0.082   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.407  -1.213   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.866  -2.655   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.926  -0.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.179  -2.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.099  -3.577   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.808  -4.944   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.327  -4.691   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.556  -3.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.445  -0.708   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.134   0.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.657   0.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.909  -1.078   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      -5.543  -1.788   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      -2.673   0.559   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    2                                                       
CONECT   10    8    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20   25                                             
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
CONECT   20   14   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   14                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0258983
HETATM    1  C1  UNL     1       4.740  -0.647  -2.188  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.479  -0.521  -1.457  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.057   0.812  -1.387  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.594   1.303  -0.061  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.785   1.511   0.826  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.622   0.906   2.195  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.400  -0.596   2.090  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.630  -0.947   0.827  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.556  -1.283  -0.274  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.719   0.222   0.546  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.629  -0.100  -0.253  1.00  0.00           O  
HETATM   12  C10 UNL     1      -0.648   0.042   0.221  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.793   0.476   1.417  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.878  -0.258  -0.510  1.00  0.00           C  
HETATM   15  O3  UNL     1      -1.546  -0.711  -1.770  1.00  0.00           O  
HETATM   16  C12 UNL     1      -2.599   1.054  -0.708  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.190   1.514  -1.856  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.776   2.713  -1.809  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.739   3.389  -0.618  1.00  0.00           C  
HETATM   20  S1  UNL     1      -2.884   2.321   0.398  1.00  0.00           S  
HETATM   21  C16 UNL     1      -2.784  -1.229   0.155  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.019  -1.466  -0.680  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.151  -1.724   0.287  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.489  -1.795   1.643  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.370  -0.759   1.460  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.617  -0.487  -1.530  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.803   0.089  -3.008  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.842  -1.665  -2.609  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.232   1.019  -2.126  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.896   1.490  -1.722  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.034   2.250  -0.217  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.930   2.615   0.987  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.730   1.142   0.379  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.539   1.147   2.770  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.786   1.411   2.729  1.00  0.00           H  
HETATM   36  H11 UNL     1       2.807  -0.870   3.006  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.355  -1.152   2.146  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.966  -1.804   1.108  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.390  -2.368  -0.547  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.610  -1.256   0.101  1.00  0.00           H  
HETATM   41  H16 UNL     1       1.350   0.573   1.530  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.665  -1.176  -1.695  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.165   0.887  -2.772  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.287   3.187  -2.681  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.169   4.384  -0.403  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.329  -2.224   0.326  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.309  -0.622  -1.306  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.920  -2.379  -1.304  1.00  0.00           H  
HETATM   49  H24 UNL     1      -5.853  -0.844   0.322  1.00  0.00           H  
HETATM   50  H25 UNL     1      -5.760  -2.592   0.041  1.00  0.00           H  
HETATM   51  H26 UNL     1      -4.044  -2.798   1.811  1.00  0.00           H  
HETATM   52  H27 UNL     1      -5.177  -1.522   2.443  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.872   0.208   1.410  1.00  0.00           H  
HETATM   54  H29 UNL     1      -2.683  -0.873   2.318  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    9
CONECT    3    4   29   30
CONECT    4    5   10   31
CONECT    5    6   32   33
CONECT    6    7   34   35
CONECT    7    8   36   37
CONECT    8    9   10   38
CONECT    9   39   40
CONECT   10   11   41
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   16   21
CONECT   15   42
CONECT   16   17   17   20
CONECT   17   18   43
CONECT   18   19   19   44
CONECT   19   20   45
CONECT   21   22   25   46
CONECT   22   23   47   48
CONECT   23   24   49   50
CONECT   24   25   51   52
CONECT   25   53   54
END

HMDB0258983
     RDKit          3D
Thiencynonate
 54 57  0  0  0  0  0  0  0  0999 V2000
    4.7404   -0.6466   -2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788   -0.5213   -1.4567 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573    0.8122   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    1.3030   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7854    1.5114    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6224    0.9058    2.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   -0.5959    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -0.9473    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558   -1.2828   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    0.2217    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -0.0995   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6476    0.0417    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    0.4760    1.4165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780   -0.2581   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -0.7111   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987    1.0542   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903    1.5140   -1.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760    2.7135   -1.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    3.3892   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    2.3211    0.3982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -1.2294    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0189   -1.4665   -0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1507   -1.7237    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -1.7945    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3698   -0.7586    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   -0.4866   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.0894   -3.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -1.6649   -2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    1.0191   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    1.4900   -1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335    2.2500   -0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    2.6153    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    1.1424    0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    1.1465    2.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7863    1.4113    2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8695    3.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3545   -1.1523    2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655   -1.8042    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3899   -2.3676   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   -1.2564    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    0.5730    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.1757   -1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.8873   -2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875    3.1867   -2.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    4.3838   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3285   -2.2244    0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086   -0.6223   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -2.3786   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8533   -0.8444    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596   -2.5921    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441   -2.7980    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -1.5216    2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721    0.2079    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834   -0.8730    2.3176 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  9  2  1  0
 20 16  1  0
 25 21  1  0
 10  4  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Thiencynonic acid	Generator
3-Methyl-3-azabicyclo[3.3.1]nonan-9-yl 2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetic acid	HMDB

Chemical Formula

C₂₀H₂₉NO₃S

Average Molecular Weight

363.52

Monoisotopic Molecular Weight

363.186814972

IUPAC Name

3-methyl-3-azabicyclo[3.3.1]nonan-9-yl 2-cyclopentyl-2-hydroxy-2-(thiophen-2-yl)acetate

Traditional Name

3-methyl-3-azabicyclo[3.3.1]nonan-9-yl cyclopentyl(hydroxy)thiophen-2-ylacetate

CAS Registry Number

Not Available

SMILES

CN1CC2CCCC(C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CS1

InChI Identifier

InChI=1S/C20H29NO3S/c1-21-12-14-6-4-7-15(13-21)18(14)24-19(22)20(23,16-8-2-3-9-16)17-10-5-11-25-17/h5,10-11,14-16,18,23H,2-4,6-9,12-13H2,1H3

InChI Key

HWOPJWQXNMXFQJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
Heteroaromatic compound
Thiophene
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.51	ALOGPS
logP	3.45	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
pKa (Strongest Basic)	9.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.55 m³·mol⁻¹	ChemAxon
Polarizability	39.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.033	30932474
DeepCCS	[M-H]-	176.675	30932474
DeepCCS	[M-2H]-	210.072	30932474
DeepCCS	[M+Na]+	185.3	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thiencynonate	CN1CC2CCCC(C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CS1	2922.3	Standard polar	33892256
Thiencynonate	CN1CC2CCCC(C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CS1	2620.2	Standard non polar	33892256
Thiencynonate	CN1CC2CCCC(C1)C2OC(=O)C(O)(C1CCCC1)C1=CC=CS1	2671.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thiencynonate,1TMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C)(C1=CC=CS1)C1CCCC1	2687.6	Semi standard non polar	33892256
Thiencynonate,1TMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C)(C1=CC=CS1)C1CCCC1	2635.9	Standard non polar	33892256
Thiencynonate,1TMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C)(C1=CC=CS1)C1CCCC1	3551.0	Standard polar	33892256
Thiencynonate,1TBDMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CS1)C1CCCC1	2916.5	Semi standard non polar	33892256
Thiencynonate,1TBDMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CS1)C1CCCC1	2857.7	Standard non polar	33892256
Thiencynonate,1TBDMS,isomer #1	CN1CC2CCCC(C1)C2OC(=O)C(O[Si](C)(C)C(C)(C)C)(C1=CC=CS1)C1CCCC1	3642.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thiencynonate GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-0900000000-ddc56322a7ac3dcf0fd8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Thiencynonate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102396967

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 Thiencynonate (HMDB0258983)

MOL for HMDB0258983 (Thiencynonate)

3D MOL for HMDB0258983 (Thiencynonate)

3D SDF for HMDB0258983 (Thiencynonate)

3D-SDF for HMDB0258983 (Thiencynonate)

PDB for HMDB0258983 (Thiencynonate)

3D PDB for HMDB0258983 (Thiencynonate)

SMILES for HMDB0258983 (Thiencynonate)

INCHI for HMDB0258983 (Thiencynonate)

Structure for HMDB0258983 (Thiencynonate)

3D Structure for HMDB0258983 (Thiencynonate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra