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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:43:35 UTC

Update Date

2021-09-26 23:00:55 UTC

HMDB ID

HMDB0249834

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cetiedil

Description

Cetiedil belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom. Based on a literature review very few articles have been published on Cetiedil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cetiedil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cetiedil 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

HMDB0249834
     RDKit          3D
Cetiedil
 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.5297    0.4963   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -0.5867   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -1.5953   -0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4401   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -0.3603    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -0.1542   -0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.3933   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.4526   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    1.4651    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    0.2828    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -0.9947   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -1.2902    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -0.9213   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.2937    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -2.3829    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -2.6112    2.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -1.2920    3.5660 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.4932    2.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    0.1392   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282   -0.2052   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    0.7412    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    2.1220    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    2.3601   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.5145   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -2.4061   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.2902   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -0.6493    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.6274   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.8680   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.3832   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    1.2846   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    2.4684   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    2.3897    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.3949    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    0.4895   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    0.1805    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -1.8231    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835   -0.9831   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -1.4583    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -2.1981   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -1.8203   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956   -3.1029    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -3.4614    3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    0.4378    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.2174   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239   -1.2674   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -0.1498   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    0.8316    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3521    0.3305    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    2.2175   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    2.9001    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    1.9777   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    3.4099   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.6055    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    2.0161   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12  6  1  0
 18 14  2  0
 24 19  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
M  END


  Mrv1652306231722472D          

 24 26  0  0  0  0            999 V2000
    0.6364   -2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -1.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -1.9551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -2.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -3.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -5.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1251   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -5.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -4.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -4.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578   -3.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462   -4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -5.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351   -5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -5.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -5.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  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
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249834

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2

> <INCHI_KEY>
MMNICIJVQJJHHF-UHFFFAOYSA-N

> <FORMULA>
C20H31NO2S

> <MOLECULAR_WEIGHT>
349.53

> <EXACT_MASS>
349.207550416

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.41848647876416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(azepan-1-yl)ethyl 2-cyclohexyl-2-(thiophen-3-yl)acetate

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
4.995463565333333

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.732878524456499

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
99.72749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(azepan-1-yl)ethyl cyclohexyl(thiophen-3-yl)acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249834
     RDKit          3D
Cetiedil
 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.5297    0.4963   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -0.5867   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -1.5953   -0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4401   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -0.3603    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -0.1542   -0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.3933   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.4526   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    1.4651    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    0.2828    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -0.9947   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -1.2902    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -0.9213   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.2937    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -2.3829    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -2.6112    2.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -1.2920    3.5660 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.4932    2.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    0.1392   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282   -0.2052   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    0.7412    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    2.1220    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    2.3601   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.5145   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -2.4061   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.2902   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -0.6493    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.6274   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.8680   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.3832   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    1.2846   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    2.4684   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    2.3897    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.3949    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    0.4895   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    0.1805    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -1.8231    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835   -0.9831   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -1.4583    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -2.1981   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -1.8203   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956   -3.1029    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -3.4614    3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    0.4378    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.2174   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239   -1.2674   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -0.1498   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    0.8316    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3521    0.3305    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    2.2175   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    2.9001    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    1.9777   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    3.4099   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.6055    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    2.0161   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12  6  1  0
 18 14  2  0
 24 19  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
M  END

HEADER    PROTEIN                                 23-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUN-17         0                                  
HETATM    1  C   UNK     0       1.188  -5.114   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.664  -3.649   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       3.204  -3.649   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       3.680  -5.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.434  -6.019   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.434  -7.559   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.100  -8.329   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.100  -9.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.234 -10.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.567  -9.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.567  -8.329   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.234  -7.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.767  -8.329   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.767  -9.869   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.101  -7.559   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.435  -8.329   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.768  -7.559   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       9.102  -8.329   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      10.375  -7.462   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.846  -7.916   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.409  -9.349   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.639 -10.683   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.116 -10.912   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.987  -9.865   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    6   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0249834
HETATM    1  O1  UNL     1      -0.530   0.496  -1.103  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.937  -0.587  -0.658  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.022  -1.595  -0.465  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.386  -1.440  -0.742  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.967  -0.360   0.106  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.382  -0.154  -0.139  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.636   0.393  -1.440  1.00  0.00           C  
HETATM    8  C5  UNL     1       4.706   1.453  -1.292  1.00  0.00           C  
HETATM    9  C6  UNL     1       5.269   1.465   0.125  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.168   0.283   0.305  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.619  -0.995  -0.251  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.201  -1.290   0.175  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.337  -0.921  -0.313  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.442  -1.294   1.156  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.080  -2.383   1.593  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.093  -2.611   2.945  1.00  0.00           C  
HETATM   17  S1  UNL     1      -2.209  -1.292   3.566  1.00  0.00           S  
HETATM   18  C14 UNL     1      -1.850  -0.493   2.105  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.288   0.139  -0.715  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.728  -0.205  -0.380  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.353   0.741   0.618  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.464   2.122   0.011  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.200   2.360  -0.782  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.049   1.514  -0.190  1.00  0.00           C  
HETATM   25  H1  UNL     1       1.881  -2.406  -0.441  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.584  -1.290  -1.828  1.00  0.00           H  
HETATM   27  H3  UNL     1       1.798  -0.649   1.172  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.487   0.627  -0.017  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.708   0.868  -1.816  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.920  -0.383  -2.201  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.558   1.285  -1.981  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.292   2.468  -1.508  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.846   2.390   0.288  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.442   1.395   0.870  1.00  0.00           H  
HETATM   35  H11 UNL     1       7.116   0.489  -0.264  1.00  0.00           H  
HETATM   36  H12 UNL     1       6.486   0.180   1.364  1.00  0.00           H  
HETATM   37  H13 UNL     1       6.284  -1.823   0.122  1.00  0.00           H  
HETATM   38  H14 UNL     1       5.684  -0.983  -1.365  1.00  0.00           H  
HETATM   39  H15 UNL     1       4.186  -1.458   1.261  1.00  0.00           H  
HETATM   40  H16 UNL     1       3.900  -2.198  -0.395  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.608  -1.820  -0.949  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.596  -3.103   0.914  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.574  -3.461   3.464  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.280   0.438   1.941  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.205   0.217  -1.839  1.00  0.00           H  
HETATM   46  H22 UNL     1      -4.824  -1.267  -0.041  1.00  0.00           H  
HETATM   47  H23 UNL     1      -5.349  -0.150  -1.301  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.809   0.832   1.567  1.00  0.00           H  
HETATM   49  H25 UNL     1      -6.352   0.330   0.886  1.00  0.00           H  
HETATM   50  H26 UNL     1      -6.382   2.217  -0.613  1.00  0.00           H  
HETATM   51  H27 UNL     1      -5.466   2.900   0.825  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.407   1.978  -1.818  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.923   3.410  -0.888  1.00  0.00           H  
HETATM   54  H30 UNL     1      -3.058   1.606   0.911  1.00  0.00           H  
HETATM   55  H31 UNL     1      -2.135   2.016  -0.558  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4
CONECT    4    5   25   26
CONECT    5    6   27   28
CONECT    6    7   12
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   39   40
CONECT   13   14   19   41
CONECT   14   15   18   18
CONECT   15   16   16   42
CONECT   16   17   43
CONECT   17   18
CONECT   18   44
CONECT   19   20   24   45
CONECT   20   21   46   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   24   52   53
CONECT   24   54   55
END

HMDB0249834
     RDKit          3D
Cetiedil
 55 57  0  0  0  0  0  0  0  0999 V2000
   -0.5297    0.4963   -1.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373   -0.5867   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -1.5953   -0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.4401   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -0.3603    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -0.1542   -0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.3933   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7057    1.4526   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    1.4651    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    0.2828    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6191   -0.9947   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -1.2902    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -0.9213   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421   -1.2937    1.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803   -2.3829    1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926   -2.6112    2.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -1.2920    3.5660 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.4932    2.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    0.1392   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282   -0.2052   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526    0.7412    0.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637    2.1220    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995    2.3601   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.5145   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8805   -2.4061   -0.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.2902   -1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980   -0.6493    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4871    0.6274   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076    0.8680   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.3832   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    1.2846   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924    2.4684   -1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    2.3897    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    1.3949    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1162    0.4895   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4856    0.1805    1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838   -1.8231    0.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6835   -0.9831   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -1.4583    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -2.1981   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -1.8203   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5956   -3.1029    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739   -3.4614    3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    0.4378    1.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2047    0.2174   -1.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239   -1.2674   -0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -0.1498   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8091    0.8316    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3521    0.3305    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821    2.2175   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4660    2.9001    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4069    1.9777   -1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    3.4099   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0576    1.6055    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    2.0161   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12  6  1  0
 18 14  2  0
 24 19  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Stratene	MeSH
Cetiedil citrate (1:1)	MeSH
Cetiedil oxalate	MeSH
Cetiedil hydrochloride	MeSH
2-(Hexahydro-1H-azepin-1-yl)ethyl alpha-cyclohexyl-3-thiopheneacetate citrate (1:1)	MeSH
Cetiedil citrate	MeSH
3-Thiopheneacetic acid, alpha-cyclohexyl-, 2-(hexahydro-1H-azepin-1-yl)ethyl ester, hydrochloride (1:1)	MeSH

Chemical Formula

C₂₀H₃₁NO₂S

Average Molecular Weight

349.53

Monoisotopic Molecular Weight

349.207550416

IUPAC Name

2-(azepan-1-yl)ethyl 2-cyclohexyl-2-(thiophen-3-yl)acetate

Traditional Name

2-(azepan-1-yl)ethyl cyclohexyl(thiophen-3-yl)acetate

CAS Registry Number

Not Available

SMILES

O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1

InChI Identifier

InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2

InChI Key

MMNICIJVQJJHHF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepanes

Sub Class

Not Available

Direct Parent

Azepanes

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

azepanes (CHEBI:34619 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

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	5.44	ALOGPS
logP	5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	8.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.73 m³·mol⁻¹	ChemAxon
Polarizability	40.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	183.662	30932474
DeepCCS	[M-H]-	181.304	30932474
DeepCCS	[M-2H]-	214.191	30932474
DeepCCS	[M+Na]+	189.756	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.9	32859911
AllCCS	[M+NH4]+	187.2	32859911
AllCCS	[M+Na]+	187.9	32859911
AllCCS	[M-H]-	183.8	32859911
AllCCS	[M+Na-2H]-	184.4	32859911
AllCCS	[M+HCOO]-	185.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cetiedil	O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1	3087.9	Standard polar	33892256
Cetiedil	O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1	2590.0	Standard non polar	33892256
Cetiedil	O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1	2610.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cetiedil GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-2900000000-430f076ddcceb9f2c33a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cetiedil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 10V, Positive-QTOF	splash10-0ufr-0749000000-edae5982dc064fdea11b	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 20V, Positive-QTOF	splash10-004i-1921000000-a864bdc0b56391eead84	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 40V, Positive-QTOF	splash10-1030-9610000000-5ba5592aecf30db696f9	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 10V, Negative-QTOF	splash10-006t-1459000000-b42f7196fc42e670511d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 20V, Negative-QTOF	splash10-006t-3987000000-b61208db26118ec44fe4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 40V, Negative-QTOF	splash10-0089-9132000000-f63bbe175d00ffd5261c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 10V, Positive-QTOF	splash10-0udi-0109000000-bac1410adb13621a0fe8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 20V, Positive-QTOF	splash10-0ufr-1649000000-766fe3ba8bd962698139	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 40V, Positive-QTOF	splash10-004i-4911000000-6175c7c30f9fd541dfd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 10V, Negative-QTOF	splash10-0002-0239000000-09d7bb7be7792fd00deb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 20V, Negative-QTOF	splash10-00fs-1974000000-b30ecb3e48bbeebdc14b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cetiedil 40V, Negative-QTOF	splash10-0059-9410000000-dcacd2c5dd4066c759ec	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

DB13753

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

59759

KEGG Compound ID

C13786

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cetiedil

METLIN ID

Not Available

PubChem Compound

Not Available

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 Cetiedil (HMDB0249834)

MOL for HMDB0249834 (Cetiedil)

3D MOL for HMDB0249834 (Cetiedil)

3D SDF for HMDB0249834 (Cetiedil)

3D-SDF for HMDB0249834 (Cetiedil)

PDB for HMDB0249834 (Cetiedil)

3D PDB for HMDB0249834 (Cetiedil)

SMILES for HMDB0249834 (Cetiedil)

INCHI for HMDB0249834 (Cetiedil)

Structure for HMDB0249834 (Cetiedil)

3D Structure for HMDB0249834 (Cetiedil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra