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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:03:10 UTC

Update Date

2021-09-26 23:16:27 UTC

HMDB ID

HMDB0259098

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Timegadine

Description

N''-cyclohexyl-N-(2-methyl-1,4-dihydroquinolin-4-ylidene)-N'-(1,3-thiazol-2-yl)guanidine belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Based on a literature review very few articles have been published on N''-cyclohexyl-N-(2-methyl-1,4-dihydroquinolin-4-ylidene)-N'-(1,3-thiazol-2-yl)guanidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Timegadine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Timegadine 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


  Mrv1652309112123032D          

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -2.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -3.7080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  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
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END

HMDB0259098
     RDKit          3D
Timegadine
 49 52  0  0  0  0  0  0  0  0999 V2000
    3.2373    0.5355    3.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    0.2158    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    0.5138    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    0.2240    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.5463   -0.5209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.1940    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.4993    0.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8959    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -1.0229   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -2.5263   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -3.0293   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -2.1185    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -1.6336    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    2.5374    0.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    3.5910   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.5269   -1.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    4.6063   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    5.7914   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    5.2593    0.0755 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.3899   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -0.7360   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -1.3593   -2.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.6453   -2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -1.3110   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.6972   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.3867    1.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    1.2968    3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.8141    3.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.4435    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.9997    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.3143   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.4350    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407   -0.5483   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -0.5246   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -2.9627   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -2.7500   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -3.0081   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -4.0468    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985   -1.2520    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -2.7206    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -2.4880    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.9349    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    2.7800    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    4.6001   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    6.8007   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -0.5209   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -1.6013   -3.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -2.1269   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039   -1.5311   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  4 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 13  8  1  0
 19 15  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 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
 13 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END


  Mrv1652309112123032D          

 26 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260   -2.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656   -3.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586   -3.7080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  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
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259098

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC2=CC=CC=C2C(NC(NC2=NC=CS2)=NC2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H2,21,22,23,24,25)

> <INCHI_KEY>
SQVNITZYWXMWOG-UHFFFAOYSA-N

> <FORMULA>
C20H23N5S

> <MOLECULAR_WEIGHT>
365.5

> <EXACT_MASS>
365.167416935

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.61684732597153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-cyclohexyl-N-(2-methylquinolin-4-yl)-N'-(1,3-thiazol-2-yl)guanidine

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.786330881333334

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.995233146259856

> <JCHEM_PKA_STRONGEST_BASIC>
7.654529243410433

> <JCHEM_POLAR_SURFACE_AREA>
62.2

> <JCHEM_REFRACTIVITY>
107.2153

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-cyclohexyl-N-(2-methylquinolin-4-yl)-N'-(1,3-thiazol-2-yl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259098
     RDKit          3D
Timegadine
 49 52  0  0  0  0  0  0  0  0999 V2000
    3.2373    0.5355    3.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    0.2158    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    0.5138    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    0.2240    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.5463   -0.5209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.1940    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.4993    0.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8959    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -1.0229   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -2.5263   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -3.0293   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -2.1185    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -1.6336    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    2.5374    0.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    3.5910   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.5269   -1.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    4.6063   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    5.7914   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    5.2593    0.0755 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.3899   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -0.7360   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -1.3593   -2.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.6453   -2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -1.3110   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.6972   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.3867    1.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    1.2968    3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.8141    3.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.4435    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.9997    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.3143   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.4350    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407   -0.5483   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -0.5246   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -2.9627   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -2.7500   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -3.0081   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -4.0468    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985   -1.2520    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -2.7206    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -2.4880    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.9349    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    2.7800    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    4.6001   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    6.8007   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -0.5209   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -1.6013   -3.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -2.1269   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039   -1.5311   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  4 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 13  8  1  0
 19 15  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 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
 13 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.075  -4.764   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.106  -5.908   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.336  -7.242   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0       6.829  -6.922   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    2                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0259098
HETATM    1  C1  UNL     1       3.237   0.535   3.354  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.919   0.216   1.927  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.710   0.514   1.357  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.397   0.224   0.034  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.139   0.546  -0.521  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.875   1.194   0.277  1.00  0.00           C  
HETATM    7  N2  UNL     1      -1.879   0.499   0.632  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.072  -0.896   0.291  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.848  -1.023  -1.018  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.982  -2.526  -1.272  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.011  -3.029  -0.285  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.134  -2.119   0.907  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.811  -1.634   1.403  1.00  0.00           C  
HETATM   14  N3  UNL     1      -0.785   2.537   0.662  1.00  0.00           N  
HETATM   15  C12 UNL     1      -0.435   3.591  -0.246  1.00  0.00           C  
HETATM   16  N4  UNL     1      -0.144   3.527  -1.538  1.00  0.00           N  
HETATM   17  C13 UNL     1       0.149   4.606  -2.184  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.148   5.791  -1.499  1.00  0.00           C  
HETATM   19  S1  UNL     1      -0.287   5.259   0.075  1.00  0.00           S  
HETATM   20  C15 UNL     1       2.358  -0.390  -0.722  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.185  -0.736  -2.051  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.162  -1.359  -2.816  1.00  0.00           C  
HETATM   23  C18 UNL     1       4.360  -1.645  -2.221  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.559  -1.311  -0.898  1.00  0.00           C  
HETATM   25  C20 UNL     1       3.598  -0.697  -0.143  1.00  0.00           C  
HETATM   26  N5  UNL     1       3.825  -0.387   1.139  1.00  0.00           N  
HETATM   27  H1  UNL     1       4.016   1.297   3.414  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.306   0.814   3.868  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.562  -0.443   3.806  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.935   1.000   1.937  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.055   0.314  -1.510  1.00  0.00           H  
HETATM   32  H6  UNL     1      -1.114  -1.435   0.136  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.841  -0.548  -0.939  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.286  -0.525  -1.809  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.986  -2.963  -1.055  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.223  -2.750  -2.311  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.000  -3.008  -0.819  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.789  -4.047   0.041  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.799  -1.252   0.726  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.605  -2.721   1.729  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.225  -2.488   1.793  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.986  -0.935   2.243  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.983   2.780   1.657  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.398   4.600  -3.264  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.372   6.801  -1.887  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.236  -0.521  -2.559  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.947  -1.601  -3.863  1.00  0.00           H  
HETATM   48  H22 UNL     1       5.134  -2.127  -2.789  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.504  -1.531  -0.412  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    3   26
CONECT    3    4   30
CONECT    4    5   20   20
CONECT    5    6   31
CONECT    6    7    7   14
CONECT    7    8
CONECT    8    9   13   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   41   42
CONECT   14   15   43
CONECT   15   16   16   19
CONECT   16   17
CONECT   17   18   18   44
CONECT   18   19   45
CONECT   20   21   25
CONECT   21   22   22   46
CONECT   22   23   47
CONECT   23   24   24   48
CONECT   24   25   49
CONECT   25   26   26
END

HMDB0259098
     RDKit          3D
Timegadine
 49 52  0  0  0  0  0  0  0  0999 V2000
    3.2373    0.5355    3.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    0.2158    1.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7096    0.5138    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    0.2240    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1389    0.5463   -0.5209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8749    1.1940    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.4993    0.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8959    0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -1.0229   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -2.5263   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0114   -3.0293   -0.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -2.1185    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8115   -1.6336    1.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    2.5374    0.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    3.5910   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    3.5269   -1.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    4.6063   -2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1477    5.7914   -1.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874    5.2593    0.0755 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.3899   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -0.7360   -2.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -1.3593   -2.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604   -1.6453   -2.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -1.3110   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -0.6972   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -0.3867    1.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    1.2968    3.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.8141    3.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618   -0.4435    3.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.9997    1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    0.3143   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.4350    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407   -0.5483   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -0.5246   -1.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -2.9627   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -2.7500   -2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0003   -3.0081   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -4.0468    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7985   -1.2520    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054   -2.7206    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -2.4880    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857   -0.9349    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831    2.7800    1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    4.6001   -3.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720    6.8007   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -0.5209   -2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -1.6013   -3.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -2.1269   -2.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039   -1.5311   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  4 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26  2  1  0
 13  8  1  0
 19 15  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  5 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
 13 42  1  0
 14 43  1  0
 17 44  1  0
 18 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Cyclohexyl-n'-(2-methyl-4-quinolinyl)-n''-2-thiazolylguanidine	MeSH

Chemical Formula

C₂₀H₂₃N₅S

Average Molecular Weight

365.5

Monoisotopic Molecular Weight

365.167416935

IUPAC Name

N''-cyclohexyl-N-(2-methylquinolin-4-yl)-N'-(1,3-thiazol-2-yl)guanidine

Traditional Name

N''-cyclohexyl-N-(2-methylquinolin-4-yl)-N'-(1,3-thiazol-2-yl)guanidine

CAS Registry Number

Not Available

SMILES

CC1=NC2=CC=CC=C2C(NC(NC2=NC=CS2)=NC2CCCCC2)=C1

InChI Identifier

InChI=1S/C20H23N5S/c1-14-13-18(16-9-5-6-10-17(16)22-14)24-19(25-20-21-11-12-26-20)23-15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8H2,1H3,(H2,21,22,23,24,25)

InChI Key

SQVNITZYWXMWOG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Methylpyridine
Pyridine
Benzenoid
Azole
Heteroaromatic compound
Thiazole
Guanidine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
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)

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	4.68	ALOGPS
logP	4.79	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	20	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	62.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.22 m³·mol⁻¹	ChemAxon
Polarizability	40.62 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]+	183.447	30932474
DeepCCS	[M-H]-	181.089	30932474
DeepCCS	[M-2H]-	214.571	30932474
DeepCCS	[M+Na]+	189.798	30932474
AllCCS	[M+H]+	187.9	32859911
AllCCS	[M+H-H2O]+	185.0	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	188.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Timegadine	CC1=NC2=CC=CC=C2C(NC(NC2=NC=CS2)=NC2CCCCC2)=C1	3955.7	Standard polar	33892256
Timegadine	CC1=NC2=CC=CC=C2C(NC(NC2=NC=CS2)=NC2CCCCC2)=C1	3044.6	Standard non polar	33892256
Timegadine	CC1=NC2=CC=CC=C2C(NC(NC2=NC=CS2)=NC2CCCCC2)=C1	3508.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Timegadine,1TMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)NC2=NC=CS2)[Si](C)(C)C)=C2C=CC=CC2=N1	3442.9	Semi standard non polar	33892256
Timegadine,1TMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)NC2=NC=CS2)[Si](C)(C)C)=C2C=CC=CC2=N1	2818.2	Standard non polar	33892256
Timegadine,1TMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)NC2=NC=CS2)[Si](C)(C)C)=C2C=CC=CC2=N1	4803.6	Standard polar	33892256
Timegadine,1TMS,isomer #2	CC1=CC(NC(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C)=C2C=CC=CC2=N1	3398.4	Semi standard non polar	33892256
Timegadine,1TMS,isomer #2	CC1=CC(NC(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C)=C2C=CC=CC2=N1	2812.7	Standard non polar	33892256
Timegadine,1TMS,isomer #2	CC1=CC(NC(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C)=C2C=CC=CC2=N1	4675.5	Standard polar	33892256
Timegadine,2TMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C)[Si](C)(C)C)=C2C=CC=CC2=N1	3240.6	Semi standard non polar	33892256
Timegadine,2TMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C)[Si](C)(C)C)=C2C=CC=CC2=N1	2897.4	Standard non polar	33892256
Timegadine,2TMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C)[Si](C)(C)C)=C2C=CC=CC2=N1	4323.6	Standard polar	33892256
Timegadine,1TBDMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)NC2=NC=CS2)[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	3630.9	Semi standard non polar	33892256
Timegadine,1TBDMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)NC2=NC=CS2)[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	2972.3	Standard non polar	33892256
Timegadine,1TBDMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)NC2=NC=CS2)[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	4843.3	Standard polar	33892256
Timegadine,1TBDMS,isomer #2	CC1=CC(NC(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	3579.8	Semi standard non polar	33892256
Timegadine,1TBDMS,isomer #2	CC1=CC(NC(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	2998.5	Standard non polar	33892256
Timegadine,1TBDMS,isomer #2	CC1=CC(NC(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	4705.9	Standard polar	33892256
Timegadine,2TBDMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	3603.3	Semi standard non polar	33892256
Timegadine,2TBDMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	3233.9	Standard non polar	33892256
Timegadine,2TBDMS,isomer #1	CC1=CC(N(C(=NC2CCCCC2)N(C2=NC=CS2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2C=CC=CC2=N1	4336.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Timegadine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ff9-5129000000-5fdc58ed7fcef0f62319	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Timegadine 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

62130

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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 Timegadine (HMDB0259098)

MOL for HMDB0259098 (Timegadine)

3D MOL for HMDB0259098 (Timegadine)

3D SDF for HMDB0259098 (Timegadine)

3D-SDF for HMDB0259098 (Timegadine)

PDB for HMDB0259098 (Timegadine)

3D PDB for HMDB0259098 (Timegadine)

SMILES for HMDB0259098 (Timegadine)

INCHI for HMDB0259098 (Timegadine)

Structure for HMDB0259098 (Timegadine)

3D Structure for HMDB0259098 (Timegadine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra