Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:27:33 UTC

Update Date

2021-09-26 23:18:22 UTC

HMDB ID

HMDB0260309

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate

Description

ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1H-1,2,4-triazol-1-yl)methyl]quinoline-3-carboxylate belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review very few articles have been published on ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1H-1,2,4-triazol-1-yl)methyl]quinoline-3-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1h-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate 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


  Mrv1652309122102272D          

 35 38  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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 C   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 N   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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    3.3000    0.0000 O   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

HMDB0260309
     RDKit          3D
Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3...
 61 64  0  0  0  0  0  0  0  0999 V2000
    2.3379    4.3954   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    3.8852    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.9294   -0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    2.2171    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    2.4711    1.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    1.2357    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.5242    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    2.8550    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    3.6484   -0.4732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    4.5392   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    5.0364   -2.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    4.4316   -2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    3.5993   -1.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.5309    0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.7311    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.6918   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -2.9937   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -3.9593   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263   -3.6350   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -3.3705   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -4.6962   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -5.0470   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -2.3917   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -1.0791    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -0.0761    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.3962    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.1612   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -0.4456   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -0.9746    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467   -1.2672    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -1.0679   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -1.2181    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -1.7509    2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -1.9998    3.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -0.9285    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    3.6715   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    5.3748   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    4.4220   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    3.4420    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    4.7604    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    3.4297    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    2.7717    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    4.8591   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    4.5952   -3.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -1.4257   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225   -3.3863    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8642   -2.7835   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -4.5186   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -5.2311    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -6.0242   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -4.3373   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -2.6157   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    0.2596   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -0.2526   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -1.9404   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424   -1.0554   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -0.1206   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -2.5888    4.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -1.0237    4.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -2.5812    3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.1185    2.3397 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 25  6  1  0
 35 26  1  0
 13  9  1  0
 24 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 12 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 34 58  1  0
 34 59  1  0
 34 60  1  0
 35 61  1  0
M  END


  Mrv1652309122102272D          

 35 38  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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 C   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 N   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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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    3.3000    0.0000 O   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260309

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1=C(C2=CC(OC)=C(OC)C=C2)C2=CC(OC)=C(OC)C=C2N=C1CN1C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N4O6/c1-6-35-25(30)24-18(12-29-14-26-13-27-29)28-17-11-22(34-5)21(33-4)10-16(17)23(24)15-7-8-19(31-2)20(9-15)32-3/h7-11,13-14H,6,12H2,1-5H3

> <INCHI_KEY>
CLQRMSBSMHXMMC-UHFFFAOYSA-N

> <FORMULA>
C25H26N4O6

> <MOLECULAR_WEIGHT>
478.505

> <EXACT_MASS>
478.185234573

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.62633312146011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1H-1,2,4-triazol-1-yl)methyl]quinoline-3-carboxylate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.055011113000001

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6613760919750704

> <JCHEM_POLAR_SURFACE_AREA>
106.82000000000002

> <JCHEM_REFRACTIVITY>
139.9101

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260309
     RDKit          3D
Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3...
 61 64  0  0  0  0  0  0  0  0999 V2000
    2.3379    4.3954   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    3.8852    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.9294   -0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    2.2171    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    2.4711    1.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    1.2357    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.5242    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    2.8550    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    3.6484   -0.4732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    4.5392   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    5.0364   -2.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    4.4316   -2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    3.5993   -1.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.5309    0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.7311    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.6918   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -2.9937   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -3.9593   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263   -3.6350   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -3.3705   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -4.6962   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -5.0470   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -2.3917   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -1.0791    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -0.0761    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.3962    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.1612   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -0.4456   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -0.9746    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467   -1.2672    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -1.0679   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -1.2181    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -1.7509    2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -1.9998    3.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -0.9285    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    3.6715   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    5.3748   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    4.4220   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    3.4420    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    4.7604    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    3.4297    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    2.7717    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    4.8591   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    4.5952   -3.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -1.4257   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225   -3.3863    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8642   -2.7835   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -4.5186   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -5.2311    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -6.0242   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -4.3373   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -2.6157   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    0.2596   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -0.2526   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -1.9404   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424   -1.0554   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -0.1206   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -2.5888    4.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -1.0237    4.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -2.5812    3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.1185    2.3397 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 25  6  1  0
 35 26  1  0
 13  9  1  0
 24 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 12 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 34 58  1  0
 34 59  1  0
 34 60  1  0
 35 61  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.246  -5.525   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.770  -6.990   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.770  -6.990   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.246  -5.525   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22   11   23                                                       
CONECT   23   22                                                            
CONECT   24   10   25                                                       
CONECT   25   24                                                            
CONECT   26    7   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29   33                                                       
CONECT   33   32                                                            
CONECT   34   28   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0260309
HETATM    1  C1  UNL     1       2.338   4.395  -1.274  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.882   3.885   0.098  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.873   2.929  -0.167  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.182   2.217   0.776  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.511   2.471   1.992  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.843   1.236   0.547  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.153   1.524   0.517  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.727   2.855   0.725  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.679   3.648  -0.473  1.00  0.00           N  
HETATM   10  C7  UNL     1      -1.790   4.539  -0.898  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.126   5.036  -2.114  1.00  0.00           N  
HETATM   12  C8  UNL     1      -3.269   4.432  -2.458  1.00  0.00           C  
HETATM   13  N3  UNL     1      -3.589   3.599  -1.459  1.00  0.00           N  
HETATM   14  N4  UNL     1      -3.086   0.531   0.281  1.00  0.00           N  
HETATM   15  C9  UNL     1      -2.697  -0.731   0.081  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.689  -1.692  -0.152  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.288  -2.994  -0.359  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.252  -3.959  -0.592  1.00  0.00           O  
HETATM   19  C12 UNL     1      -5.626  -3.635  -0.620  1.00  0.00           C  
HETATM   20  C13 UNL     1      -1.943  -3.371  -0.342  1.00  0.00           C  
HETATM   21  O4  UNL     1      -1.590  -4.696  -0.557  1.00  0.00           O  
HETATM   22  C14 UNL     1      -0.219  -5.047  -0.533  1.00  0.00           C  
HETATM   23  C15 UNL     1      -0.999  -2.392  -0.108  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.364  -1.079   0.103  1.00  0.00           C  
HETATM   25  C17 UNL     1      -0.448  -0.076   0.339  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.949  -0.396   0.370  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.717  -0.161  -0.771  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.067  -0.446  -0.817  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.703  -0.975   0.272  1.00  0.00           C  
HETATM   30  O5  UNL     1       5.047  -1.267   0.253  1.00  0.00           O  
HETATM   31  C22 UNL     1       5.895  -1.068  -0.837  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.966  -1.218   1.418  1.00  0.00           C  
HETATM   33  O6  UNL     1       3.590  -1.751   2.526  1.00  0.00           O  
HETATM   34  C24 UNL     1       2.841  -2.000   3.694  1.00  0.00           C  
HETATM   35  C25 UNL     1       1.623  -0.929   1.445  1.00  0.00           C  
HETATM   36  H1  UNL     1       3.078   3.672  -1.648  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.849   5.375  -1.192  1.00  0.00           H  
HETATM   38  H3  UNL     1       1.480   4.422  -1.968  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.733   3.442   0.657  1.00  0.00           H  
HETATM   40  H5  UNL     1       1.527   4.760   0.653  1.00  0.00           H  
HETATM   41  H6  UNL     1      -2.172   3.430   1.520  1.00  0.00           H  
HETATM   42  H7  UNL     1      -3.806   2.772   1.062  1.00  0.00           H  
HETATM   43  H8  UNL     1      -0.897   4.859  -0.335  1.00  0.00           H  
HETATM   44  H9  UNL     1      -3.836   4.595  -3.394  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.731  -1.426  -0.170  1.00  0.00           H  
HETATM   46  H11 UNL     1      -6.023  -3.386   0.401  1.00  0.00           H  
HETATM   47  H12 UNL     1      -5.864  -2.784  -1.270  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.151  -4.519  -1.051  1.00  0.00           H  
HETATM   49  H14 UNL     1       0.164  -5.231   0.492  1.00  0.00           H  
HETATM   50  H15 UNL     1      -0.152  -6.024  -1.083  1.00  0.00           H  
HETATM   51  H16 UNL     1       0.371  -4.337  -1.120  1.00  0.00           H  
HETATM   52  H17 UNL     1       0.051  -2.616  -0.082  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.281   0.260  -1.681  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.641  -0.253  -1.718  1.00  0.00           H  
HETATM   55  H20 UNL     1       5.887  -1.940  -1.550  1.00  0.00           H  
HETATM   56  H21 UNL     1       6.942  -1.055  -0.435  1.00  0.00           H  
HETATM   57  H22 UNL     1       5.754  -0.121  -1.370  1.00  0.00           H  
HETATM   58  H23 UNL     1       3.503  -2.589   4.389  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.582  -1.024   4.183  1.00  0.00           H  
HETATM   60  H25 UNL     1       1.936  -2.581   3.464  1.00  0.00           H  
HETATM   61  H26 UNL     1       1.045  -1.118   2.340  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   25
CONECT    7    8   14
CONECT    8    9   41   42
CONECT    9   10   13
CONECT   10   11   11   43
CONECT   11   12
CONECT   12   13   13   44
CONECT   14   15   15
CONECT   15   16   24
CONECT   16   17   17   45
CONECT   17   18   20
CONECT   18   19
CONECT   19   46   47   48
CONECT   20   21   23   23
CONECT   21   22
CONECT   22   49   50   51
CONECT   23   24   52
CONECT   24   25   25
CONECT   25   26
CONECT   26   27   27   35
CONECT   27   28   53
CONECT   28   29   29   54
CONECT   29   30   32
CONECT   30   31
CONECT   31   55   56   57
CONECT   32   33   35   35
CONECT   33   34
CONECT   34   58   59   60
CONECT   35   61
END

HMDB0260309
     RDKit          3D
Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3...
 61 64  0  0  0  0  0  0  0  0999 V2000
    2.3379    4.3954   -1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    3.8852    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8730    2.9294   -0.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    2.2171    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115    2.4711    1.9921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    1.2357    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.5242    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7269    2.8550    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    3.6484   -0.4732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897    4.5392   -0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    5.0364   -2.1140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693    4.4316   -2.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889    3.5993   -1.4591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.5309    0.2814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -0.7311    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6887   -1.6918   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -2.9937   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -3.9593   -0.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263   -3.6350   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431   -3.3705   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -4.6962   -0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -5.0470   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -2.3917   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -1.0791    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482   -0.0761    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.3962    0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173   -0.1612   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -0.4456   -0.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -0.9746    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0467   -1.2672    0.2534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8951   -1.0679   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -1.2181    1.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -1.7509    2.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -1.9998    3.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -0.9285    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0782    3.6715   -1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    5.3748   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    4.4220   -1.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327    3.4420    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    4.7604    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721    3.4297    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056    2.7717    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    4.8591   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    4.5952   -3.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309   -1.4257   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0225   -3.3863    0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8642   -2.7835   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -4.5186   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -5.2311    0.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -6.0242   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -4.3373   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -2.6157   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    0.2596   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -0.2526   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8867   -1.9404   -1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424   -1.0554   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -0.1206   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026   -2.5888    4.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825   -1.0237    4.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -2.5812    3.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -1.1185    2.3397 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  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  2  0
 25  6  1  0
 35 26  1  0
 13  9  1  0
 24 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 12 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 27 53  1  0
 28 54  1  0
 31 55  1  0
 31 56  1  0
 31 57  1  0
 34 58  1  0
 34 59  1  0
 34 60  1  0
 35 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1H-1,2,4-triazol-1-yl)methyl]quinoline-3-carboxylic acid	Generator
Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylic acid	Generator
TAK 603	MeSH
Ethyl-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl) quinoline-3-carboxylate	MeSH

Chemical Formula

C₂₅H₂₆N₄O₆

Average Molecular Weight

478.505

Monoisotopic Molecular Weight

478.185234573

IUPAC Name

ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-[(1H-1,2,4-triazol-1-yl)methyl]quinoline-3-carboxylate

Traditional Name

ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline-3-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C2=CC(OC)=C(OC)C=C2)C2=CC(OC)=C(OC)C=C2N=C1CN1C=NC=N1

InChI Identifier

InChI=1S/C25H26N4O6/c1-6-35-25(30)24-18(12-29-14-26-13-27-29)28-17-11-22(34-5)21(33-4)10-16(17)23(24)15-7-8-19(31-2)20(9-15)32-3/h7-11,13-14H,6,12H2,1-5H3

InChI Key

CLQRMSBSMHXMMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
4-phenylpyridine
O-dimethoxybenzene
Dimethoxybenzene
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Azole
1,2,4-triazole
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen 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	3.43	ALOGPS
logP	3.06	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	3.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.91 m³·mol⁻¹	ChemAxon
Polarizability	49.63 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	212.703	32859911
AllCCS	[M+H-H2O]+	210.409	32859911
AllCCS	[M+Na]+	215.413	32859911
AllCCS	[M+NH4]+	214.811	32859911
AllCCS	[M-H]-	216.981	32859911
AllCCS	[M+Na-2H]-	217.568	32859911
AllCCS	[M+HCOO]-	218.366	32859911
DeepCCS	[M+H]+	207.255	30932474
DeepCCS	[M-H]-	204.859	30932474
DeepCCS	[M-2H]-	237.743	30932474
DeepCCS	[M+Na]+	213.167	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate	CCOC(=O)C1=C(C2=CC(OC)=C(OC)C=C2)C2=CC(OC)=C(OC)C=C2N=C1CN1C=NC=N1	4782.4	Standard polar	33892256
Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate	CCOC(=O)C1=C(C2=CC(OC)=C(OC)C=C2)C2=CC(OC)=C(OC)C=C2N=C1CN1C=NC=N1	3551.6	Standard non polar	33892256
Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate	CCOC(=O)C1=C(C2=CC(OC)=C(OC)C=C2)C2=CC(OC)=C(OC)C=C2N=C1CN1C=NC=N1	3778.7	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 - Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01si-3001900000-c65a842be127e68c06a1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate 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

135713

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 Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate (HMDB0260309)

MOL for HMDB0260309 (Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate)

3D MOL for HMDB0260309 (Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate)

3D SDF for HMDB0260309 (Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate)

3D-SDF for HMDB0260309 (Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate)

PDB for HMDB0260309 (Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate)

3D PDB for HMDB0260309 (Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate)

SMILES for HMDB0260309 (Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate)

INCHI for HMDB0260309 (Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate)

Structure for HMDB0260309 (Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate)

3D Structure for HMDB0260309 (Ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1H-1,2,4-triazol-1-ylmethyl)-3-quinolinecarboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra