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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:33:03 UTC

Update Date

2021-09-26 23:16:29 UTC

HMDB ID

HMDB0259115

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trecetilide

Description

Trecetilide belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Based on a literature review a small amount of articles have been published on Trecetilide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trecetilide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trecetilide 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

  Mrv1652309112123332D          

 28 28  0  0  0  0            999 V2000
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.2355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END

HMDB0259115
     RDKit          3D
Trecetilide
 65 65  0  0  0  0  0  0  0  0999 V2000
   -2.4823   -2.7446   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -2.2788    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.1324    0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    0.0995    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.9020    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.3611    1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824   -0.0041    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    1.2146    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3265    0.9420   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4929    0.4395    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7315    2.2468   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902    0.0063   -1.4617 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -1.0477    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -2.0778    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -2.0956   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.9010   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    0.2587   -1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -0.6442   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    0.5792   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    0.9612   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    0.1239   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515    0.5327   -0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    2.1228    0.3646 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1260    2.5010    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750    2.2602    0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321    3.1383   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -1.0832   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.4457   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -1.9505   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -3.0455   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -3.6392   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -2.1021    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -3.0956    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.7384   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.0938   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    1.3016    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    1.8627    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195    1.2475    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.4064    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325   -0.4500    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113   -0.8193    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331    2.0504    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    1.4959   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945   -0.1525   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1249    1.2995    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2604   -0.1519    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686    2.0848   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4957    2.8013   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    2.9376   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -0.0408    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -1.1858    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -2.0075    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -3.1124    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.0204   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -2.2417   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -1.0980   -2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    0.9756   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.2833   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    1.9209   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4184   -0.1675   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    3.4074    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213    1.6121    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    2.6491    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350   -1.7252    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -2.3967   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 21 27  1  0
 27 28  2  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 27 64  1  0
 28 65  1  0
M  END

  Mrv1652309112123332D          

 28 28  0  0  0  0            999 V2000
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -4.2355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3046   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259115

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CCCCCC(C)(C)F)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H37FN2O3S/c1-5-24(16-8-6-7-15-21(2,3)22)17-9-10-20(25)18-11-13-19(14-12-18)23-28(4,26)27/h11-14,20,23,25H,5-10,15-17H2,1-4H3

> <INCHI_KEY>
RPQUKWBLAHJOPX-UHFFFAOYSA-N

> <FORMULA>
C21H37FN2O3S

> <MOLECULAR_WEIGHT>
416.6

> <EXACT_MASS>
416.250892396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.3657869799886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-{4-[ethyl(6-fluoro-6-methylheptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
2.249648699018652

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.462657225532652

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.720054423770081

> <JCHEM_PKA_STRONGEST_BASIC>
10.396986912189394

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
113.87419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{4-[ethyl(6-fluoro-6-methylheptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259115
     RDKit          3D
Trecetilide
 65 65  0  0  0  0  0  0  0  0999 V2000
   -2.4823   -2.7446   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -2.2788    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.1324    0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    0.0995    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.9020    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.3611    1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824   -0.0041    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    1.2146    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3265    0.9420   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4929    0.4395    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7315    2.2468   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9902    0.0063   -1.4617 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -1.0477    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -2.0778    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6479   -2.0956   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.9010   -1.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    0.2587   -1.4479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -0.6442   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    0.5792   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    0.9612   -1.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    0.1239   -0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6515    0.5327   -0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008    2.1228    0.3646 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1260    2.5010    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4750    2.2602    0.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7321    3.1383   -0.7119 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -1.0832   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.4457   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958   -1.9505   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5174   -3.0455   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245   -3.6392   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352   -2.1021    1.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -3.0956    0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9077    0.7384   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.0938   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    1.3016    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183    1.8627    0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195    1.2475    2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -0.4064    2.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325   -0.4500    1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3113   -0.8193    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2331    2.0504    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    1.4959   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1945   -0.1525   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1249    1.2995    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2604   -0.1519    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1686    2.0848   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4957    2.8013   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    2.9376   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -0.0408    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645   -1.1858    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -2.0075    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -3.1124    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.0204   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877   -2.2417   -1.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -1.0980   -2.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201    0.9756   -0.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.2833   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    1.9209   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4184   -0.1675   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394    3.4074    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213    1.6121    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652    2.6491    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350   -1.7252    0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -2.3967   -0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 21 27  1  0
 27 28  2  0
 28 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 19 58  1  0
 20 59  1  0
 22 60  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 27 64  1  0
 28 65  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       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770 -10.574   0.000  0.00  0.00           C+0
HETATM   12  F   UNK     0       0.770  -7.906   0.000  0.00  0.00           F+0
HETATM   13  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      18.672 -12.320   0.000  0.00  0.00           N+0
HETATM   24  S   UNK     0      20.005 -11.550   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0      21.339 -10.780   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      20.775 -12.884   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.235 -10.216   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   16                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0259115
HETATM    1  C1  UNL     1      -2.482  -2.745  -0.715  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.743  -2.279   0.550  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.006  -1.132   0.251  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.617   0.100   0.002  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.223   0.902   1.071  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.365   0.361   1.864  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.582  -0.004   1.046  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.100   1.215   0.327  1.00  0.00           C  
HETATM    9  C8  UNL     1      -6.326   0.942  -0.503  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.493   0.440   0.280  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.732   2.247  -1.179  1.00  0.00           C  
HETATM   12  F1  UNL     1      -5.990   0.006  -1.462  1.00  0.00           F  
HETATM   13  C11 UNL     1       0.283  -1.048   0.891  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.279  -2.078   0.453  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.648  -2.096  -0.977  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.309  -0.901  -1.551  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.569   0.259  -1.448  1.00  0.00           O  
HETATM   18  C15 UNL     1       3.690  -0.644  -1.120  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.234   0.579  -1.533  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.515   0.961  -1.218  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.331   0.124  -0.461  1.00  0.00           C  
HETATM   22  N2  UNL     1       7.651   0.533  -0.130  1.00  0.00           N  
HETATM   23  S1  UNL     1       8.001   2.123   0.365  1.00  0.00           S  
HETATM   24  C19 UNL     1       7.126   2.501   1.865  1.00  0.00           C  
HETATM   25  O2  UNL     1       9.475   2.260   0.688  1.00  0.00           O  
HETATM   26  O3  UNL     1       7.732   3.138  -0.712  1.00  0.00           O  
HETATM   27  C20 UNL     1       5.789  -1.083  -0.056  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.494  -1.446  -0.387  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.496  -1.951  -1.482  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.517  -3.045  -0.512  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.925  -3.639  -1.089  1.00  0.00           H  
HETATM   32  H4  UNL     1      -2.535  -2.102   1.287  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.091  -3.096   0.926  1.00  0.00           H  
HETATM   34  H6  UNL     1      -0.908   0.738  -0.614  1.00  0.00           H  
HETATM   35  H7  UNL     1      -2.446  -0.094  -0.762  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.424   1.302   1.774  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.618   1.863   0.601  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.720   1.247   2.532  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.118  -0.406   2.593  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.332  -0.450   1.733  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.311  -0.819   0.350  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.233   2.050   1.013  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.300   1.496  -0.419  1.00  0.00           H  
HETATM   44  H16 UNL     1      -8.194  -0.152  -0.367  1.00  0.00           H  
HETATM   45  H17 UNL     1      -8.125   1.300   0.648  1.00  0.00           H  
HETATM   46  H18 UNL     1      -7.260  -0.152   1.165  1.00  0.00           H  
HETATM   47  H19 UNL     1      -7.169   2.085  -2.174  1.00  0.00           H  
HETATM   48  H20 UNL     1      -7.496   2.801  -0.570  1.00  0.00           H  
HETATM   49  H21 UNL     1      -5.869   2.938  -1.302  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.673  -0.041   0.752  1.00  0.00           H  
HETATM   51  H23 UNL     1       0.164  -1.186   2.005  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.176  -2.007   1.127  1.00  0.00           H  
HETATM   53  H25 UNL     1       0.869  -3.112   0.685  1.00  0.00           H  
HETATM   54  H26 UNL     1       2.239  -3.020  -1.258  1.00  0.00           H  
HETATM   55  H27 UNL     1       0.688  -2.242  -1.564  1.00  0.00           H  
HETATM   56  H28 UNL     1       2.388  -1.098  -2.674  1.00  0.00           H  
HETATM   57  H29 UNL     1       2.020   0.976  -0.955  1.00  0.00           H  
HETATM   58  H30 UNL     1       3.659   1.283  -2.128  1.00  0.00           H  
HETATM   59  H31 UNL     1       5.926   1.921  -1.550  1.00  0.00           H  
HETATM   60  H32 UNL     1       8.418  -0.168  -0.195  1.00  0.00           H  
HETATM   61  H33 UNL     1       7.539   3.407   2.364  1.00  0.00           H  
HETATM   62  H34 UNL     1       7.221   1.612   2.521  1.00  0.00           H  
HETATM   63  H35 UNL     1       6.065   2.649   1.596  1.00  0.00           H  
HETATM   64  H36 UNL     1       6.435  -1.725   0.534  1.00  0.00           H  
HETATM   65  H37 UNL     1       4.142  -2.397  -0.051  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   13
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   11   12
CONECT   10   44   45   46
CONECT   11   47   48   49
CONECT   13   14   50   51
CONECT   14   15   52   53
CONECT   15   16   54   55
CONECT   16   17   18   56
CONECT   17   57
CONECT   18   19   19   28
CONECT   19   20   58
CONECT   20   21   21   59
CONECT   21   22   27
CONECT   22   23   60
CONECT   23   24   25   25   26
CONECT   23   26
CONECT   24   61   62   63
CONECT   27   28   28   64
CONECT   28   65
END

HMDB0259115
     RDKit          3D
Trecetilide
 65 65  0  0  0  0  0  0  0  0999 V2000
   -2.4823   -2.7446   -0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7433   -2.2788    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -1.1324    0.2509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    0.0995    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2235    0.9020    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    0.3611    1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5824   -0.0041    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998    1.2146    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3265    0.9420   -0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4929    0.4395    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-{4-[ethyl(6-fluoro-6-methylheptyl)amino]-1-hydroxybutyl}phenyl)methanesulphonamide	HMDB

Chemical Formula

C₂₁H₃₇FN₂O₃S

Average Molecular Weight

416.6

Monoisotopic Molecular Weight

416.250892396

IUPAC Name

N-(4-{4-[ethyl(6-fluoro-6-methylheptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide

Traditional Name

N-(4-{4-[ethyl(6-fluoro-6-methylheptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide

CAS Registry Number

Not Available

SMILES

CCN(CCCCCC(C)(C)F)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1

InChI Identifier

InChI=1S/C21H37FN2O3S/c1-5-24(16-8-6-7-15-21(2,3)22)17-9-10-20(25)18-11-13-19(14-12-18)23-28(4,26)27/h11-14,20,23,25H,5-10,15-17H2,1-4H3

InChI Key

RPQUKWBLAHJOPX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylbutylamines

Direct Parent

Phenylbutylamines

Alternative Parents

Substituents

Phenylbutylamine
Sulfanilide
Aralkylamine
Organic sulfonic acid amide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Organosulfonic acid or derivatives
Sulfonyl
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Aromatic alcohol
Alkyl fluoride
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.41	ALOGPS
logP	2.25	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	10.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.64 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	113.87 m³·mol⁻¹	ChemAxon
Polarizability	48.37 Å³	ChemAxon
Number of Rings	1	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]+	207.747	30932474
DeepCCS	[M-H]-	204.526	30932474
DeepCCS	[M-2H]-	240.233	30932474
DeepCCS	[M+Na]+	216.524	30932474
AllCCS	[M+H]+	205.6	32859911
AllCCS	[M+H-H2O]+	203.6	32859911
AllCCS	[M+NH4]+	207.5	32859911
AllCCS	[M+Na]+	208.0	32859911
AllCCS	[M-H]-	195.0	32859911
AllCCS	[M+Na-2H]-	196.7	32859911
AllCCS	[M+HCOO]-	198.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trecetilide	CCN(CCCCCC(C)(C)F)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	5042.8	Standard polar	33892256
Trecetilide	CCN(CCCCCC(C)(C)F)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	3038.6	Standard non polar	33892256
Trecetilide	CCN(CCCCCC(C)(C)F)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1	2987.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trecetilide,2TMS,isomer #1	CCN(CCCCCC(C)(C)F)CCCC(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C1	2854.2	Semi standard non polar	33892256
Trecetilide,2TMS,isomer #1	CCN(CCCCCC(C)(C)F)CCCC(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C1	3162.6	Standard non polar	33892256
Trecetilide,2TMS,isomer #1	CCN(CCCCCC(C)(C)F)CCCC(O[Si](C)(C)C)C1=CC=C(N([Si](C)(C)C)S(C)(=O)=O)C=C1	3364.5	Standard polar	33892256
Trecetilide,2TBDMS,isomer #1	CCN(CCCCCC(C)(C)F)CCCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C1	3341.9	Semi standard non polar	33892256
Trecetilide,2TBDMS,isomer #1	CCN(CCCCCC(C)(C)F)CCCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C1	3656.8	Standard non polar	33892256
Trecetilide,2TBDMS,isomer #1	CCN(CCCCCC(C)(C)F)CCCC(O[Si](C)(C)C(C)(C)C)C1=CC=C(N([Si](C)(C)C(C)(C)C)S(C)(=O)=O)C=C1	3447.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Trecetilide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udj-1395000000-0115b7dcc04e23c36808	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trecetilide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trecetilide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trecetilide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trecetilide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trecetilide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

7998967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9823219

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 Trecetilide (HMDB0259115)

MOL for HMDB0259115 (Trecetilide)

3D MOL for HMDB0259115 (Trecetilide)

3D SDF for HMDB0259115 (Trecetilide)

3D-SDF for HMDB0259115 (Trecetilide)

PDB for HMDB0259115 (Trecetilide)

3D PDB for HMDB0259115 (Trecetilide)

SMILES for HMDB0259115 (Trecetilide)

INCHI for HMDB0259115 (Trecetilide)

Structure for HMDB0259115 (Trecetilide)

3D Structure for HMDB0259115 (Trecetilide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra