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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:40:59 UTC

Update Date

2021-09-26 23:04:20 UTC

HMDB ID

HMDB0252008

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethaverine

Description

1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline, also known as ethquinol, belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached. Based on a literature review very few articles have been published on 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethaverine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethaverine 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


  Mrv1652306031606262D          

 29 31  0  0  0  0            999 V2000
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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 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
    0.7145   -3.7125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    2.1434   -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   -3.7125    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
    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
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25 12  1  0  0  0  0
 25 20  2  0  0  0  0
 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
 27  6  1  0  0  0  0
 27 22  1  0  0  0  0
 28  7  1  0  0  0  0
 28 23  1  0  0  0  0
 29  8  1  0  0  0  0
 29 24  1  0  0  0  0
M  END

HMDB0252008
     RDKit          3D
Ethaverine
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.5871   -3.8803    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.9902    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -1.7317    0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.8081    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -1.0502    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.1048    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    1.1102    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    2.1475    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    2.3030    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    3.3040   -0.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    3.4972   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    2.7015   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    1.6695   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    0.8354   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -0.1809   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -1.0430   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249   -0.9647   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897   -2.0179   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -0.3946    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.4158    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.6414    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -0.5051    3.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.4668    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    1.4933   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    1.3489    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.4233   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    0.6772   -1.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    1.8486   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    2.1335   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -3.3256   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853   -4.7066   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -4.2813    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.5065    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -2.8406    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -1.9743    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.3221    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    1.9092    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    3.0678    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    4.3161   -2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    2.8292   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    0.9842   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134    0.0310   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -1.0728   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -2.3546   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -2.9478   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4333   -1.6190   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -2.6085    3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.7852    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.7892    4.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -0.2492    3.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    0.3746    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.3324    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    2.3185   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    2.7045   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    1.7406   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    2.0551   -3.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    3.1417   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.3473   -2.5670 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26  4  1  0
 24  9  1  0
 24 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
M  END


  Mrv1652306031606262D          

 29 31  0  0  0  0            999 V2000
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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 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
    0.7145   -3.7125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    2.1434   -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   -3.7125    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
    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
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 O   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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22 14  1  0  0  0  0
 22 21  2  0  0  0  0
 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 24 23  2  0  0  0  0
 25 12  1  0  0  0  0
 25 20  2  0  0  0  0
 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
 27  6  1  0  0  0  0
 27 22  1  0  0  0  0
 28  7  1  0  0  0  0
 28 23  1  0  0  0  0
 29  8  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252008

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(OCC)C=C(CC2=NC=CC3=CC(OCC)=C(OCC)C=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3

> <INCHI_KEY>
ZOWYFYXTIWQBEP-UHFFFAOYSA-N

> <FORMULA>
C24H29NO4

> <MOLECULAR_WEIGHT>
395.499

> <EXACT_MASS>
395.209658418

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.19179269371641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.507306890333334

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.007386466148426

> <JCHEM_POLAR_SURFACE_AREA>
49.81

> <JCHEM_REFRACTIVITY>
114.51189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethaverine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252008
     RDKit          3D
Ethaverine
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.5871   -3.8803    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.9902    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -1.7317    0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.8081    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -1.0502    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.1048    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    1.1102    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    2.1475    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    2.3030    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    3.3040   -0.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    3.4972   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    2.7015   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    1.6695   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    0.8354   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -0.1809   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -1.0430   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249   -0.9647   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897   -2.0179   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -0.3946    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.4158    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.6414    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -0.5051    3.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.4668    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    1.4933   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    1.3489    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.4233   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    0.6772   -1.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    1.8486   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    2.1335   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -3.3256   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853   -4.7066   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -4.2813    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.5065    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -2.8406    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -1.9743    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.3221    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    1.9092    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    3.0678    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    4.3161   -2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    2.8292   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    0.9842   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134    0.0310   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -1.0728   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -2.3546   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -2.9478   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4333   -1.6190   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -2.6085    3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.7852    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.7892    4.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -0.2492    3.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    0.3746    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.3324    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    2.3185   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    2.7045   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    1.7406   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    2.0551   -3.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    3.1417   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.3473   -2.5670 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26  4  1  0
 24  9  1  0
 24 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    8                                                            
CONECT    5    1   26                                                       
CONECT    6    2   27                                                       
CONECT    7    3   28                                                       
CONECT    8    4   29                                                       
CONECT    9   10   17                                                       
CONECT   10    9   21                                                       
CONECT   11   12   18                                                       
CONECT   12   11   25                                                       
CONECT   13   17   20                                                       
CONECT   14   17   22                                                       
CONECT   15   18   23                                                       
CONECT   16   19   24                                                       
CONECT   17    9   13   14                                                  
CONECT   18   11   15   19                                                  
CONECT   19   16   18   20                                                  
CONECT   20   13   19   25                                                  
CONECT   21   10   22   26                                                  
CONECT   22   14   21   27                                                  
CONECT   23   15   24   28                                                  
CONECT   24   16   23   29                                                  
CONECT   25   12   20                                                       
CONECT   26    5   21                                                       
CONECT   27    6   22                                                       
CONECT   28    7   23                                                       
CONECT   29    8   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0252008
HETATM    1  C1  UNL     1       3.587  -3.880   0.546  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.777  -2.990   0.735  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.636  -1.732   0.154  1.00  0.00           O  
HETATM    4  C3  UNL     1       3.665  -0.808   0.468  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.722  -1.050   1.417  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.769  -0.105   1.703  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.687   1.110   1.086  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.669   2.147   1.346  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.233   2.303   0.218  1.00  0.00           C  
HETATM   10  N1  UNL     1       0.003   3.304  -0.691  1.00  0.00           N  
HETATM   11  C9  UNL     1      -0.746   3.497  -1.776  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.819   2.701  -2.065  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.102   1.670  -1.171  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.173   0.835  -1.392  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.481  -0.181  -0.521  1.00  0.00           C  
HETATM   16  O2  UNL     1      -4.544  -1.043  -0.700  1.00  0.00           O  
HETATM   17  C14 UNL     1      -5.425  -0.965  -1.804  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.490  -2.018  -1.755  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.700  -0.395   0.630  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.022  -1.416   1.496  1.00  0.00           O  
HETATM   21  C17 UNL     1      -2.287  -1.641   2.658  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.315  -0.505   3.639  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.639   0.467   0.805  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.296   1.493  -0.041  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.663   1.349   0.111  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.636   0.423  -0.203  1.00  0.00           C  
HETATM   27  O4  UNL     1       4.598   0.677  -1.175  1.00  0.00           O  
HETATM   28  C23 UNL     1       4.690   1.849  -1.927  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.481   2.133  -2.768  1.00  0.00           C  
HETATM   30  H1  UNL     1       2.785  -3.326  -0.021  1.00  0.00           H  
HETATM   31  H2  UNL     1       3.885  -4.707  -0.146  1.00  0.00           H  
HETATM   32  H3  UNL     1       3.194  -4.281   1.507  1.00  0.00           H  
HETATM   33  H4  UNL     1       5.688  -3.506   0.379  1.00  0.00           H  
HETATM   34  H5  UNL     1       4.955  -2.841   1.844  1.00  0.00           H  
HETATM   35  H6  UNL     1       2.717  -1.974   1.947  1.00  0.00           H  
HETATM   36  H7  UNL     1       1.026  -0.322   2.483  1.00  0.00           H  
HETATM   37  H8  UNL     1       0.060   1.909   2.258  1.00  0.00           H  
HETATM   38  H9  UNL     1       1.253   3.068   1.585  1.00  0.00           H  
HETATM   39  H10 UNL     1      -0.500   4.316  -2.459  1.00  0.00           H  
HETATM   40  H11 UNL     1      -2.455   2.829  -2.945  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.792   0.984  -2.280  1.00  0.00           H  
HETATM   42  H13 UNL     1      -5.913   0.031  -1.814  1.00  0.00           H  
HETATM   43  H14 UNL     1      -4.796  -1.073  -2.733  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.735  -2.355  -0.726  1.00  0.00           H  
HETATM   45  H16 UNL     1      -6.152  -2.948  -2.299  1.00  0.00           H  
HETATM   46  H17 UNL     1      -7.433  -1.619  -2.190  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.572  -2.608   3.149  1.00  0.00           H  
HETATM   48  H19 UNL     1      -1.214  -1.785   2.338  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.936  -0.789   4.531  1.00  0.00           H  
HETATM   50  H21 UNL     1      -1.286  -0.249   3.933  1.00  0.00           H  
HETATM   51  H22 UNL     1      -2.811   0.375   3.202  1.00  0.00           H  
HETATM   52  H23 UNL     1      -1.035   0.332   1.665  1.00  0.00           H  
HETATM   53  H24 UNL     1       2.613   2.318  -0.389  1.00  0.00           H  
HETATM   54  H25 UNL     1       4.936   2.705  -1.258  1.00  0.00           H  
HETATM   55  H26 UNL     1       5.602   1.741  -2.575  1.00  0.00           H  
HETATM   56  H27 UNL     1       3.789   2.055  -3.851  1.00  0.00           H  
HETATM   57  H28 UNL     1       3.099   3.142  -2.574  1.00  0.00           H  
HETATM   58  H29 UNL     1       2.716   1.347  -2.567  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4
CONECT    4    5    5   26
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   25
CONECT    8    9   37   38
CONECT    9   10   10   24
CONECT   10   11
CONECT   11   12   12   39
CONECT   12   13   40
CONECT   13   14   14   24
CONECT   14   15   41
CONECT   15   16   19   19
CONECT   16   17
CONECT   17   18   42   43
CONECT   18   44   45   46
CONECT   19   20   23
CONECT   20   21
CONECT   21   22   47   48
CONECT   22   49   50   51
CONECT   23   24   24   52
CONECT   25   26   26   53
CONECT   26   27
CONECT   27   28
CONECT   28   29   54   55
CONECT   29   56   57   58
END

HMDB0252008
     RDKit          3D
Ethaverine
 58 60  0  0  0  0  0  0  0  0999 V2000
    3.5871   -3.8803    0.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -2.9902    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -1.7317    0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.8081    0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -1.0502    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -0.1048    1.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    1.1102    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687    2.1475    1.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331    2.3030    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    3.3040   -0.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    3.4972   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187    2.7015   -2.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    1.6695   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    0.8354   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4808   -0.1809   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -1.0430   -0.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4249   -0.9647   -1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897   -2.0179   -1.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7001   -0.3946    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.4158    1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2872   -1.6414    2.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -0.5051    3.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    0.4668    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    1.4933   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    1.3489    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    0.4233   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    0.6772   -1.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    1.8486   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805    2.1335   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -3.3256   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853   -4.7066   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1943   -4.2813    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6882   -3.5065    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -2.8406    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -1.9743    1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -0.3221    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597    1.9092    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    3.0678    1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    4.3161   -2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    2.8292   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920    0.9842   -2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134    0.0310   -1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -1.0728   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -2.3546   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523   -2.9478   -2.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4333   -1.6190   -2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -2.6085    3.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -1.7852    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.7892    4.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2861   -0.2492    3.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111    0.3746    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.3324    1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    2.3185   -0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9364    2.7045   -1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6019    1.7406   -2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    2.0551   -3.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    3.1417   -2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.3473   -2.5670 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
  7 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 26  4  1  0
 24  9  1  0
 24 13  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
  8 38  1  0
 11 39  1  0
 12 40  1  0
 14 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 29 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethquinol	Kegg
Ethaquin	MeSH
Ethaverine hydrochloride	MeSH
Ethylpapaverine	MeSH

Chemical Formula

C₂₄H₂₉NO₄

Average Molecular Weight

395.499

Monoisotopic Molecular Weight

395.209658418

IUPAC Name

1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline

Traditional Name

ethaverine

CAS Registry Number

Not Available

SMILES

CCOC1=C(OCC)C=C(CC2=NC=CC3=CC(OCC)=C(OCC)C=C23)C=C1

InChI Identifier

InChI=1S/C24H29NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-12,14-16H,5-8,13H2,1-4H3

InChI Key

ZOWYFYXTIWQBEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzylisoquinolines. These are organic compounds containing an isoquinoline to which a benzyl group is attached.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoquinolines and derivatives

Sub Class

Benzylisoquinolines

Direct Parent

Benzylisoquinolines

Alternative Parents

Substituents

Benzylisoquinoline
Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
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	5.76	ALOGPS
logP	4.51	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	6.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.81 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	114.51 m³·mol⁻¹	ChemAxon
Polarizability	45.19 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	231.156	30932474
DeepCCS	[M+Na]+	206.587	30932474
AllCCS	[M+H]+	197.7	32859911
AllCCS	[M+H-H2O]+	194.9	32859911
AllCCS	[M+NH4]+	200.2	32859911
AllCCS	[M+Na]+	201.0	32859911
AllCCS	[M-H]-	201.1	32859911
AllCCS	[M+Na-2H]-	201.2	32859911
AllCCS	[M+HCOO]-	201.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.9876 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2532.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	246.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	210.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	577.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	544.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	113.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1088.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	511.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1762.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	387.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	334.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	247.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	440.5 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethaverine	CCOC1=C(OCC)C=C(CC2=NC=CC3=CC(OCC)=C(OCC)C=C23)C=C1	3929.6	Standard polar	33892256
Ethaverine	CCOC1=C(OCC)C=C(CC2=NC=CC3=CC(OCC)=C(OCC)C=C23)C=C1	3091.4	Standard non polar	33892256
Ethaverine	CCOC1=C(OCC)C=C(CC2=NC=CC3=CC(OCC)=C(OCC)C=C23)C=C1	3016.1	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 - Ethaverine GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0009000000-3edb2400f49c650c5885	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethaverine 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 - Ethaverine 10V, Positive-QTOF	splash10-0002-0009000000-f352d35ffdeeb267717e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethaverine 20V, Positive-QTOF	splash10-0gkc-0419000000-0d0891623cd8e98acbca	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethaverine 40V, Positive-QTOF	splash10-0fni-0908000000-8c459179efc66a9809cd	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethaverine 10V, Negative-QTOF	splash10-00kf-0009000000-f815cbadd84452532674	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethaverine 20V, Negative-QTOF	splash10-01bi-0009000000-0c67c154c1e50f79667c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethaverine 40V, Negative-QTOF	splash10-000i-0009000000-996de589d005570188da	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethaverine 10V, Positive-QTOF	splash10-0002-0009000000-025b99bafa754bd5a49a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethaverine 20V, Positive-QTOF	splash10-014j-0029000000-98dd4f3be230a6fe4591	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethaverine 40V, Positive-QTOF	splash10-0h2r-0943000000-d848f5202d4cca2238be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethaverine 10V, Negative-QTOF	splash10-0006-0009000000-97527bc15bcbcc8d7dd7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethaverine 20V, Negative-QTOF	splash10-000i-0009000000-6c088a5f00b96f45dfe0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethaverine 40V, Negative-QTOF	splash10-0079-0259000000-4c7d9efac991b63fa425	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

3165

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 Ethaverine (HMDB0252008)

MOL for HMDB0252008 (Ethaverine)

3D MOL for HMDB0252008 (Ethaverine)

3D SDF for HMDB0252008 (Ethaverine)

3D-SDF for HMDB0252008 (Ethaverine)

PDB for HMDB0252008 (Ethaverine)

3D PDB for HMDB0252008 (Ethaverine)

SMILES for HMDB0252008 (Ethaverine)

INCHI for HMDB0252008 (Ethaverine)

Structure for HMDB0252008 (Ethaverine)

3D Structure for HMDB0252008 (Ethaverine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra