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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:54:07 UTC

Update Date

2021-09-26 23:03:35 UTC

HMDB ID

HMDB0251538

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione

Description

4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review very few articles have been published on 4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[2-(3,4-dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3h-1,2,4-triazole-3,5(4h)-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione 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

  Mrv1652309112110542D          

 25 27  0  0  0  0            999 V2000
    1.4289    0.8250    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 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
   -0.7145   -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
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -0.5075    0.0000 O   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
    4.2868    0.8250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0251538
     RDKit          3D
4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4...
 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.6315    0.0571    3.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    0.2876    2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.1875    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.1360    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.2182    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.5348    0.7863 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -0.6219   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -0.9688    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    0.2786    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -0.1083    0.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -0.5428   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -0.6681   -1.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682   -0.7986    0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259   -0.5624    1.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.1217    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.1966    2.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.3865   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -0.4590   -2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.0707   -1.7707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    0.1801   -3.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.0088   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.3291   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438    0.4203    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    0.7448   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.9865   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -1.0531    3.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    0.4183    4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    0.4860    4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -0.3249    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.6922   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -1.4190    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    0.6638   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    1.0672    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    1.2151   -3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -0.1163   -3.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -0.4985   -3.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    0.5081   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    1.3601   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915    0.0962   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711    1.8100   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 21  5  2  0
 15 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 20 34  1  0
 20 35  1  0
 20 36  1  0
 22 37  1  0
 25 38  1  0
 25 39  1  0
 25 40  1  0
M  END

  Mrv1652309112110542D          

 25 27  0  0  0  0            999 V2000
    1.4289    0.8250    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 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   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
   -0.7145   -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
   -1.5152   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3221   -2.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -1.9275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1826   -1.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541   -0.5075    0.0000 O   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
    4.2868    0.8250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251538

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2N(C)C(=O)C(CCN3C(=O)N=NC3=O)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N5O5/c1-19-10-7-12(25-3)11(24-2)6-9(10)16-8(13(19)21)4-5-20-14(22)17-18-15(20)23/h6-7H,4-5H2,1-3H3

> <INCHI_KEY>
NPKSULYVSICWLD-UHFFFAOYSA-N

> <FORMULA>
C15H15N5O5

> <MOLECULAR_WEIGHT>
345.315

> <EXACT_MASS>
345.107318603

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.30087875487894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)ethyl]-4,5-dihydro-3H-1,2,4-triazole-3,5-dione

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
0.11260346066666678

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.462478552809563

> <JCHEM_POLAR_SURFACE_AREA>
113.23000000000002

> <JCHEM_REFRACTIVITY>
86.2191

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-1,2,4-triazole-3,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251538
     RDKit          3D
4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4...
 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.6315    0.0571    3.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    0.2876    2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.1875    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.1360    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.2182    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.5348    0.7863 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -0.6219   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -0.9688    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    0.2786    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -0.1083    0.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -0.5428   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -0.6681   -1.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682   -0.7986    0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259   -0.5624    1.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.1217    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.1966    2.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.3865   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -0.4590   -2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.0707   -1.7707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    0.1801   -3.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.0088   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.3291   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438    0.4203    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    0.7448   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.9865   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -1.0531    3.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    0.4183    4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    0.4860    4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -0.3249    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.6922   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -1.4190    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    0.6638   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    1.0672    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    1.2151   -3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -0.1163   -3.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -0.4985   -3.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    0.5081   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    1.3601   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915    0.0962   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711    1.8100   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 21  5  2  0
 15 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 20 34  1  0
 20 35  1  0
 20 36  1  0
 22 37  1  0
 25 38  1  0
 25 39  1  0
 25 40  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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.828  -4.612   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.684  -5.642   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -4.335  -4.932   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      -5.105  -3.598   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -4.074  -2.454   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.394  -0.947   0.000  0.00  0.00           O+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       8.002   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21                                                  
CONECT   21   20                                                            
CONECT   22    6   23                                                       
CONECT   23   22                                                            
CONECT   24    5   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0251538
HETATM    1  C1  UNL     1      -3.632   0.057   3.717  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.009   0.288   2.394  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.061   0.188   1.374  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.745  -0.136   1.630  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.855  -0.218   0.570  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.452  -0.535   0.786  1.00  0.00           N  
HETATM    7  C5  UNL     1       1.330  -0.622  -0.201  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.739  -0.969   0.097  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.630   0.279   0.018  1.00  0.00           C  
HETATM   10  N2  UNL     1       4.995  -0.108   0.316  1.00  0.00           N  
HETATM   11  C8  UNL     1       6.013  -0.543  -0.570  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.883  -0.668  -1.821  1.00  0.00           O  
HETATM   13  N3  UNL     1       7.168  -0.799   0.217  1.00  0.00           N  
HETATM   14  N4  UNL     1       6.926  -0.562   1.429  1.00  0.00           N  
HETATM   15  C9  UNL     1       5.588  -0.122   1.609  1.00  0.00           C  
HETATM   16  O3  UNL     1       5.012   0.197   2.657  1.00  0.00           O  
HETATM   17  C10 UNL     1       0.920  -0.387  -1.499  1.00  0.00           C  
HETATM   18  O4  UNL     1       1.720  -0.459  -2.461  1.00  0.00           O  
HETATM   19  N5  UNL     1      -0.356  -0.071  -1.771  1.00  0.00           N  
HETATM   20  C11 UNL     1      -0.799   0.180  -3.141  1.00  0.00           C  
HETATM   21  C12 UNL     1      -1.221   0.009  -0.739  1.00  0.00           C  
HETATM   22  C13 UNL     1      -2.531   0.329  -0.979  1.00  0.00           C  
HETATM   23  C14 UNL     1      -3.444   0.420   0.048  1.00  0.00           C  
HETATM   24  O5  UNL     1      -4.768   0.745  -0.201  1.00  0.00           O  
HETATM   25  C15 UNL     1      -5.190   0.987  -1.527  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.579  -1.053   3.891  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.422   0.418   4.433  1.00  0.00           H  
HETATM   28  H3  UNL     1      -2.659   0.486   4.005  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.400  -0.325   2.628  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.144  -1.692  -0.627  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.798  -1.419   1.108  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.601   0.664  -1.022  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.249   1.067   0.699  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.146   1.215  -3.258  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.019  -0.116  -3.815  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.662  -0.498  -3.400  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.818   0.508  -2.014  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.229   1.360  -1.554  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.092   0.096  -2.179  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.571   1.810  -1.986  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   29
CONECT    5    6   21   21
CONECT    6    7    7
CONECT    7    8   17
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   15
CONECT   11   12   12   13
CONECT   13   14   14
CONECT   14   15
CONECT   15   16   16
CONECT   17   18   18   19
CONECT   19   20   21
CONECT   20   34   35   36
CONECT   21   22
CONECT   22   23   23   37
CONECT   23   24
CONECT   24   25
CONECT   25   38   39   40
END

HMDB0251538
     RDKit          3D
4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4...
 40 42  0  0  0  0  0  0  0  0999 V2000
   -3.6315    0.0571    3.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    0.2876    2.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    0.1875    1.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -0.1360    1.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -0.2182    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524   -0.5348    0.7863 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -0.6219   -0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -0.9688    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    0.2786    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -0.1083    0.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125   -0.5428   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -0.6681   -1.8208 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1682   -0.7986    0.2170 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9259   -0.5624    1.4292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.1217    1.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121    0.1966    2.6575 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.3865   -1.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -0.4590   -2.4614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.0707   -1.7707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990    0.1801   -3.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208    0.0088   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307    0.3291   -0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438    0.4203    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7680    0.7448   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.9865   -1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -1.0531    3.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    0.4183    4.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587    0.4860    4.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001   -0.3249    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -1.6922   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -1.4190    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    0.6638   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    1.0672    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1455    1.2151   -3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -0.1163   -3.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -0.4985   -3.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183    0.5081   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2285    1.3601   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0915    0.0962   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711    1.8100   -1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 21  5  2  0
 15 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 20 34  1  0
 20 35  1  0
 20 36  1  0
 22 37  1  0
 25 38  1  0
 25 39  1  0
 25 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(2-(6,7-Dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalinyl)ethyl)-1,2,4-triazoline-3,5-dione	HMDB

Chemical Formula

C₁₅H₁₅N₅O₅

Average Molecular Weight

345.315

Monoisotopic Molecular Weight

345.107318603

IUPAC Name

4-[2-(6,7-dimethoxy-4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)ethyl]-4,5-dihydro-3H-1,2,4-triazole-3,5-dione

Traditional Name

4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-1,2,4-triazole-3,5-dione

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2N(C)C(=O)C(CCN3C(=O)N=NC3=O)=NC2=C1

InChI Identifier

InChI=1S/C15H15N5O5/c1-19-10-7-12(25-3)11(24-2)6-9(10)16-8(13(19)21)4-5-20-14(22)17-18-15(20)23/h6-7H,4-5H2,1-3H3

InChI Key

NPKSULYVSICWLD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

Alternative Parents

Substituents

Quinoxaline
Anisole
Alkyl aryl ether
Pyrazine
Benzenoid
Triazoline
Heteroaromatic compound
Carbonic acid derivative
Lactam
Azo compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.95	ALOGPS
logP	0.11	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	1.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	113.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.22 m³·mol⁻¹	ChemAxon
Polarizability	33.3 Å³	ChemAxon
Number of Rings	3	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]+	180.192	30932474
DeepCCS	[M-H]-	177.834	30932474
DeepCCS	[M-2H]-	212.077	30932474
DeepCCS	[M+Na]+	188.007	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.7	32859911
AllCCS	[M+NH4]+	180.5	32859911
AllCCS	[M+Na]+	181.3	32859911
AllCCS	[M-H]-	180.0	32859911
AllCCS	[M+Na-2H]-	179.7	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione	COC1=C(OC)C=C2N(C)C(=O)C(CCN3C(=O)N=NC3=O)=NC2=C1	3693.3	Standard polar	33892256
4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione	COC1=C(OC)C=C2N(C)C(=O)C(CCN3C(=O)N=NC3=O)=NC2=C1	3250.4	Standard non polar	33892256
4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione	COC1=C(OC)C=C2N(C)C(=O)C(CCN3C(=O)N=NC3=O)=NC2=C1	3232.0	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 - 4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-4397000000-93da1bcdf0f3e147c016	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione 10V, Positive-QTOF	splash10-0002-0009000000-a66f671f7cfd760499c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione 20V, Positive-QTOF	splash10-0002-0092000000-414a642104db8d043142	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione 40V, Positive-QTOF	splash10-0931-0190000000-127a9e5fc92b66b72248	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione 10V, Negative-QTOF	splash10-014m-7098000000-1e6184434d4c92d5d921	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione 20V, Negative-QTOF	splash10-00kf-0089000000-d72bc9b1a528827705c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione 40V, Negative-QTOF	splash10-00kf-8393000000-2d19685bb6496f7ac7c2	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

116261

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131554

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 4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione (HMDB0251538)

MOL for HMDB0251538 (4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione)

3D MOL for HMDB0251538 (4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione)

3D SDF for HMDB0251538 (4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione)

3D-SDF for HMDB0251538 (4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione)

PDB for HMDB0251538 (4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione)

3D PDB for HMDB0251538 (4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione)

SMILES for HMDB0251538 (4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione)

INCHI for HMDB0251538 (4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione)

Structure for HMDB0251538 (4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione)

3D Structure for HMDB0251538 (4-[2-(3,4-Dihydro-6,7-dimethoxy-4-methyl-3-oxo-2-quinoxalinyl)ethyl]-3H-1,2,4-triazole-3,5(4H)-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra