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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:22:48 UTC

Update Date

2021-09-26 23:01:49 UTC

HMDB ID

HMDB0250376

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol

Description

(1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group. Based on a literature review very few articles have been published on (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s)-1-(3-methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 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


  Mrv1652309022117492D          

 28 30  0  0  0  0            999 V2000
    1.4289    3.3000    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    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -6.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -5.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426   -6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -3.5721    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

HMDB0250376
     RDKit          3D
(1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]tri...
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.2690    2.4813   -2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708    1.2449   -2.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    0.9514   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    1.8632   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    1.5310    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    0.3315    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -0.5551    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -1.8434    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -2.0623    1.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -3.0079    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -2.8205    1.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -2.1976    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -2.2121    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -1.6471    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -1.7179    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -1.1885    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -0.5851   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -0.0377   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    0.1849   -0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    0.6676   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983    1.8911   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    2.8260   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017    2.3766   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -0.5159   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -1.0426   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -2.8398    2.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -3.1908    2.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695   -0.2573   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    3.3371   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    2.5898   -3.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    2.5029   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    2.8296   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    2.2493    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.0604    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -1.8482    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016   -2.9677    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -3.0800   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -3.9354    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -1.7818   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -2.1919    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.2556    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.8727   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -0.8102   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    3.8525   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.5745   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785    2.9015   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.0354   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624    3.4808   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7033    1.9611    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -0.0438   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.9969   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -0.9642   -0.9871 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
  7 28  2  0
 28  3  1  0
 27 11  1  0
 25 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
M  END


  Mrv1652309022117492D          

 28 30  0  0  0  0            999 V2000
    1.4289    3.3000    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    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   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
    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -6.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577   -5.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426   -6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -3.5721    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250376

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(=C1)C(O)CN1C=C(N=N1)C1=CC=C(CON=C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O3/c1-15(2)23-28-14-16-7-9-17(10-8-16)20-12-25(24-22-20)13-21(26)18-5-4-6-19(11-18)27-3/h4-12,21,26H,13-14H2,1-3H3

> <INCHI_KEY>
WGUILOMYWYTUBG-UHFFFAOYSA-N

> <FORMULA>
C21H24N4O3

> <MOLECULAR_WEIGHT>
380.448

> <EXACT_MASS>
380.184840649

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.62547271853538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-methoxyphenyl)-2-{4-[4-({[(propan-2-ylidene)amino]oxy}methyl)phenyl]-1H-1,2,3-triazol-1-yl}ethan-1-ol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.2347202480000012

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.88841474619674

> <JCHEM_PKA_STRONGEST_BASIC>
3.1601983785935137

> <JCHEM_POLAR_SURFACE_AREA>
81.76

> <JCHEM_REFRACTIVITY>
118.17430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-methoxyphenyl)-2-[4-(4-{[(propan-2-ylideneamino)oxy]methyl}phenyl)-1,2,3-triazol-1-yl]ethanol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250376
     RDKit          3D
(1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]tri...
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.2690    2.4813   -2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708    1.2449   -2.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    0.9514   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    1.8632   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    1.5310    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    0.3315    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -0.5551    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -1.8434    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -2.0623    1.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -3.0079    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -2.8205    1.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -2.1976    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -2.2121    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -1.6471    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -1.7179    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -1.1885    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -0.5851   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -0.0377   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    0.1849   -0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    0.6676   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983    1.8911   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    2.8260   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017    2.3766   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -0.5159   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -1.0426   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -2.8398    2.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -3.1908    2.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695   -0.2573   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    3.3371   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    2.5898   -3.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    2.5029   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    2.8296   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    2.2493    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.0604    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -1.8482    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016   -2.9677    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -3.0800   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -3.9354    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -1.7818   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -2.1919    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.2556    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.8727   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -0.8102   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    3.8525   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.5745   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785    2.9015   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.0354   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624    3.4808   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7033    1.9611    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -0.0438   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.9969   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -0.9642   -0.9871 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
  7 28  2  0
 28  3  1  0
 27 11  1  0
 25 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
M  END

HEADER    PROTEIN                                 02-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   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  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+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  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.913  -5.525   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.437  -6.990   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       1.897  -6.990   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       1.421  -5.525   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.343  -8.236   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.874  -8.075   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.779  -9.321   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.311  -9.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.216 -10.406   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.590 -11.812   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.058 -11.973   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.153 -10.727   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.748 -10.245   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.653 -11.490   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.500  -6.668   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   21   26                                                       
CONECT   26   25                                                            
CONECT   27   18                                                            
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0250376
HETATM    1  C1  UNL     1      -4.269   2.481  -2.721  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.671   1.245  -2.174  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.370   0.951  -0.869  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.680   1.863  -0.109  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.390   1.531   1.219  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.774   0.331   1.774  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.473  -0.555   0.954  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.878  -1.843   1.570  1.00  0.00           C  
HETATM    9  O2  UNL     1      -6.224  -2.062   1.239  1.00  0.00           O  
HETATM   10  C8  UNL     1      -4.069  -3.008   1.028  1.00  0.00           C  
HETATM   11  N1  UNL     1      -2.656  -2.821   1.291  1.00  0.00           N  
HETATM   12  C9  UNL     1      -1.775  -2.198   0.453  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.531  -2.212   1.041  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.713  -1.647   0.476  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.899  -1.718   1.173  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.069  -1.188   0.631  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.075  -0.585  -0.604  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.344  -0.038  -1.134  1.00  0.00           C  
HETATM   19  O3  UNL     1       5.206   0.185  -0.054  1.00  0.00           O  
HETATM   20  N2  UNL     1       6.458   0.668  -0.077  1.00  0.00           N  
HETATM   21  C16 UNL     1       6.698   1.891  -0.342  1.00  0.00           C  
HETATM   22  C17 UNL     1       5.599   2.826  -0.635  1.00  0.00           C  
HETATM   23  C18 UNL     1       8.102   2.377  -0.354  1.00  0.00           C  
HETATM   24  C19 UNL     1       1.892  -0.516  -1.297  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.717  -1.043  -0.762  1.00  0.00           C  
HETATM   26  N3  UNL     1      -0.677  -2.840   2.219  1.00  0.00           N  
HETATM   27  N4  UNL     1      -1.963  -3.191   2.336  1.00  0.00           N  
HETATM   28  C21 UNL     1      -4.769  -0.257  -0.347  1.00  0.00           C  
HETATM   29  H1  UNL     1      -4.558   3.337  -2.076  1.00  0.00           H  
HETATM   30  H2  UNL     1      -4.630   2.590  -3.758  1.00  0.00           H  
HETATM   31  H3  UNL     1      -3.143   2.503  -2.753  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.350   2.830  -0.497  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.845   2.249   1.821  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.560   0.060   2.799  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.789  -1.848   2.654  1.00  0.00           H  
HETATM   36  H8  UNL     1      -6.502  -2.968   1.555  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.196  -3.080  -0.089  1.00  0.00           H  
HETATM   38  H10 UNL     1      -4.470  -3.935   1.459  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.048  -1.782  -0.494  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.901  -2.192   2.145  1.00  0.00           H  
HETATM   41  H13 UNL     1       3.989  -1.256   1.195  1.00  0.00           H  
HETATM   42  H14 UNL     1       4.118   0.873  -1.717  1.00  0.00           H  
HETATM   43  H15 UNL     1       4.823  -0.810  -1.801  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.858   3.853  -0.231  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.646   2.574  -0.132  1.00  0.00           H  
HETATM   46  H18 UNL     1       5.379   2.902  -1.724  1.00  0.00           H  
HETATM   47  H19 UNL     1       8.554   2.035  -1.307  1.00  0.00           H  
HETATM   48  H20 UNL     1       8.162   3.481  -0.267  1.00  0.00           H  
HETATM   49  H21 UNL     1       8.703   1.961   0.482  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.883  -0.044  -2.268  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.208  -0.997  -1.285  1.00  0.00           H  
HETATM   52  H24 UNL     1      -5.322  -0.964  -0.987  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4   28
CONECT    4    5   32
CONECT    5    6    6   33
CONECT    6    7   34
CONECT    7    8   28   28
CONECT    8    9   10   35
CONECT    9   36
CONECT   10   11   37   38
CONECT   11   12   27
CONECT   12   13   13   39
CONECT   13   14   26
CONECT   14   15   15   25
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   24
CONECT   18   19   42   43
CONECT   19   20
CONECT   20   21   21
CONECT   21   22   23
CONECT   22   44   45   46
CONECT   23   47   48   49
CONECT   24   25   25   50
CONECT   25   51
CONECT   26   27   27
CONECT   28   52
END

HMDB0250376
     RDKit          3D
(1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]tri...
 52 54  0  0  0  0  0  0  0  0999 V2000
   -4.2690    2.4813   -2.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708    1.2449   -2.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3698    0.9514   -0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795    1.8632   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    1.5310    1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    0.3315    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -0.5551    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8784   -1.8434    1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2241   -2.0623    1.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688   -3.0079    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560   -2.8205    1.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -2.1976    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -2.2121    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -1.6471    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -1.7179    1.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -1.1885    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754   -0.5851   -0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444   -0.0377   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    0.1849   -0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    0.6676   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983    1.8911   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    2.8260   -0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1017    2.3766   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920   -0.5159   -1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -1.0426   -0.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771   -2.8398    2.2188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -3.1908    2.3359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7695   -0.2573   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5577    3.3371   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6300    2.5898   -3.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1428    2.5029   -2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3501    2.8296   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    2.2493    1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600    0.0604    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7893   -1.8482    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5016   -2.9677    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -3.0800   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4701   -3.9354    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -1.7818   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010   -2.1919    2.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.2556    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.8727   -1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -0.8102   -1.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    3.8525   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.5745   -0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3785    2.9015   -1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.0354   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624    3.4808   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7033    1.9611    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8828   -0.0438   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083   -0.9969   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -0.9642   -0.9871 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  3
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
  7 28  2  0
 28  3  1  0
 27 11  1  0
 25 14  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 28 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄N₄O₃

Average Molecular Weight

380.448

Monoisotopic Molecular Weight

380.184840649

IUPAC Name

1-(3-methoxyphenyl)-2-{4-[4-({[(propan-2-ylidene)amino]oxy}methyl)phenyl]-1H-1,2,3-triazol-1-yl}ethan-1-ol

Traditional Name

1-(3-methoxyphenyl)-2-[4-(4-{[(propan-2-ylideneamino)oxy]methyl}phenyl)-1,2,3-triazol-1-yl]ethanol

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(=C1)C(O)CN1C=C(N=N1)C1=CC=C(CON=C(C)C)C=C1

InChI Identifier

InChI=1S/C21H24N4O3/c1-15(2)23-28-14-16-7-9-17(10-8-16)20-12-25(24-22-20)13-21(26)18-5-4-6-19(11-18)27-3/h4-12,21,26H,13-14H2,1-3H3

InChI Key

WGUILOMYWYTUBG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Triazoles

Direct Parent

Phenyl-1,2,3-triazoles

Alternative Parents

Substituents

Phenyl-1,2,3-triazole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Oxime ether
Secondary alcohol
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.8	ALOGPS
logP	3.23	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.89	ChemAxon
pKa (Strongest Basic)	3.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	118.17 m³·mol⁻¹	ChemAxon
Polarizability	42.63 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+H]+	189.562	30932474
DeepCCS	[M-H]-	187.204	30932474
DeepCCS	[M-2H]-	221.162	30932474
DeepCCS	[M+Na]+	196.39	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.4727 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.02 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2360.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	252.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	201.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	141.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	550.4 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	585.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	80.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1193.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	487.3 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	1421.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	356.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	384.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	227.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	216.3 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	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol	COC1=CC=CC(=C1)C(O)CN1C=C(N=N1)C1=CC=C(CON=C(C)C)C=C1	4356.2	Standard polar	33892256
(1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol	COC1=CC=CC(=C1)C(O)CN1C=C(N=N1)C1=CC=C(CON=C(C)C)C=C1	3215.1	Standard non polar	33892256
(1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol	COC1=CC=CC(=C1)C(O)CN1C=C(N=N1)C1=CC=C(CON=C(C)C)C=C1	3403.8	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 - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3922000000-2a0ba9b359c32392d836	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 10V, Positive-QTOF	splash10-001i-0119000000-3eece91e3779c5569d78	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 20V, Positive-QTOF	splash10-0a59-0549000000-eb15119b6b16ecc23030	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 40V, Positive-QTOF	splash10-05fr-0921000000-552ac90a8ec20abc88f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 10V, Negative-QTOF	splash10-004i-1039000000-23ed5c73b8f835326b41	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 20V, Negative-QTOF	splash10-004i-3579000000-27e5b2d5b7ced4986e82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol 40V, Negative-QTOF	splash10-004m-0794000000-9cba441b0b97621087d6	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

26643417

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78419213

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 (1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol (HMDB0250376)

MOL for HMDB0250376 ((1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol)

3D MOL for HMDB0250376 ((1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol)

3D SDF for HMDB0250376 ((1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol)

3D-SDF for HMDB0250376 ((1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol)

PDB for HMDB0250376 ((1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol)

3D PDB for HMDB0250376 ((1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol)

SMILES for HMDB0250376 ((1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol)

INCHI for HMDB0250376 ((1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol)

Structure for HMDB0250376 ((1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol)

3D Structure for HMDB0250376 ((1S)-1-(3-Methoxyphenyl)-2-[4-[4-[(propan-2-ylideneamino)oxymethyl]phenyl]triazol-1-yl]ethanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra