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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:22:18 UTC

Update Date

2021-09-26 23:08:00 UTC

HMDB ID

HMDB0254182

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lavoltidine

Description

Lavoltidine, also known as loxtidina, belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Lavoltidine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Lavoltidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lavoltidine 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


  Mrv1652310211602592D          

 26 28  0  0  0  0            999 V2000
   -2.3310   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -4.9545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -6.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -4.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -5.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690   -4.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    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
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    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
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    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
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0254182
     RDKit          3D
Lavoltidine
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.2209    0.0609   -2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -0.0673   -0.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -0.4558   -0.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589   -0.4353    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -0.8001    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256   -0.6352    3.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.0213    1.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    0.2192    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    0.6671    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    0.9174    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    1.3882    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.4078    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    0.9247   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.2334   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.0154   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -1.6702   -2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.1036   -2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    0.1303   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933    0.7913   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916    0.4670   -0.9605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    0.7431    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.2193    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.5353    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4814   -0.5206   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819   -0.6805   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.7768   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856   -0.2758   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.6159   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.1127   -2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378   -1.8453    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434   -0.0642    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965    0.2898    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.8114   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    1.7808    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    0.0497    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    2.3842    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.4967    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    0.1474   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -0.5514    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -1.4853   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -2.6533   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -1.6760   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.9136   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    0.5398   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    0.8314    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631    1.7559    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -1.1724    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.2643    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4919   -1.5368    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589    0.2064    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438    0.5140   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357   -1.2721   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   -1.6416   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088   -0.6427   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.7674   -0.6030 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
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  2  0
  8  2  1  0
 26 14  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
M  END


  Mrv1652310211602592D          

 26 28  0  0  0  0            999 V2000
   -2.3310   -4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -4.9545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -6.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -4.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -5.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690   -4.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    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
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    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
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    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
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254182

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=C(CO)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)

> <INCHI_KEY>
VTLNPNNUIJHJQB-UHFFFAOYSA-N

> <FORMULA>
C19H29N5O2

> <MOLECULAR_WEIGHT>
359.474

> <EXACT_MASS>
359.232125194

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.31155095592193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-methyl-5-[(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)amino]-1H-1,2,4-triazol-3-yl}methanol

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.026130452666668

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.775033400846226

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.451417075574067

> <JCHEM_PKA_STRONGEST_BASIC>
8.743723460368575

> <JCHEM_POLAR_SURFACE_AREA>
75.44

> <JCHEM_REFRACTIVITY>
116.23149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loxtidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254182
     RDKit          3D
Lavoltidine
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.2209    0.0609   -2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -0.0673   -0.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -0.4558   -0.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589   -0.4353    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -0.8001    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256   -0.6352    3.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.0213    1.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    0.2192    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    0.6671    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    0.9174    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    1.3882    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.4078    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    0.9247   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.2334   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.0154   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -1.6702   -2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.1036   -2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    0.1303   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933    0.7913   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916    0.4670   -0.9605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    0.7431    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.2193    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.5353    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4814   -0.5206   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819   -0.6805   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.7768   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856   -0.2758   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.6159   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.1127   -2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378   -1.8453    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434   -0.0642    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965    0.2898    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.8114   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    1.7808    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    0.0497    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    2.3842    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.4967    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    0.1474   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -0.5514    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -1.4853   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -2.6533   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -1.6760   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.9136   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    0.5398   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    0.8314    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631    1.7559    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -1.1724    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.2643    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4919   -1.5368    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589    0.2064    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438    0.5140   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357   -1.2721   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   -1.6416   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088   -0.6427   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.7674   -0.6030 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
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  2  0
  8  2  1  0
 26 14  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0      -4.351  -8.218   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.496  -9.248   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -6.742 -11.406   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -7.772 -10.262   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.002  -8.928   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -9.304 -10.423   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -10.209  -9.177   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       8.002 -10.780   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0254182
HETATM    1  C1  UNL     1       6.221   0.061  -2.266  1.00  0.00           C  
HETATM    2  N1  UNL     1       6.585  -0.067  -0.864  1.00  0.00           N  
HETATM    3  N2  UNL     1       7.739  -0.456  -0.349  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.659  -0.435   0.991  1.00  0.00           C  
HETATM    5  C3  UNL     1       8.736  -0.800   1.969  1.00  0.00           C  
HETATM    6  O1  UNL     1       8.226  -0.635   3.260  1.00  0.00           O  
HETATM    7  N3  UNL     1       6.417  -0.021   1.275  1.00  0.00           N  
HETATM    8  C4  UNL     1       5.713   0.219   0.148  1.00  0.00           C  
HETATM    9  N4  UNL     1       4.376   0.667   0.027  1.00  0.00           N  
HETATM   10  C5  UNL     1       3.611   0.917   1.208  1.00  0.00           C  
HETATM   11  C6  UNL     1       2.206   1.388   0.909  1.00  0.00           C  
HETATM   12  C7  UNL     1       1.407   0.408   0.113  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.133   0.925  -0.113  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.854   0.233  -0.835  1.00  0.00           C  
HETATM   15  C9  UNL     1      -0.610  -1.015  -1.367  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.619  -1.670  -2.080  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.861  -1.104  -2.269  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.098   0.130  -1.742  1.00  0.00           C  
HETATM   19  C13 UNL     1      -4.393   0.791  -1.907  1.00  0.00           C  
HETATM   20  N5  UNL     1      -5.392   0.467  -0.960  1.00  0.00           N  
HETATM   21  C14 UNL     1      -5.120   0.743   0.404  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.761  -0.219   1.364  1.00  0.00           C  
HETATM   23  C16 UNL     1      -7.187  -0.535   1.052  1.00  0.00           C  
HETATM   24  C17 UNL     1      -7.481  -0.521  -0.416  1.00  0.00           C  
HETATM   25  C18 UNL     1      -6.182  -0.680  -1.218  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.104   0.777  -1.040  1.00  0.00           C  
HETATM   27  H1  UNL     1       7.086  -0.276  -2.882  1.00  0.00           H  
HETATM   28  H2  UNL     1       5.369  -0.616  -2.524  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.994   1.113  -2.541  1.00  0.00           H  
HETATM   30  H4  UNL     1       9.038  -1.845   1.839  1.00  0.00           H  
HETATM   31  H5  UNL     1       9.543  -0.064   1.816  1.00  0.00           H  
HETATM   32  H6  UNL     1       7.897   0.290   3.402  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.957   0.811  -0.908  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.110   1.781   1.738  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.615   0.050   1.890  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.206   2.384   0.435  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.695   1.497   1.904  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.899   0.147  -0.852  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.385  -0.551   0.696  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.364  -1.485  -1.231  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.383  -2.653  -2.482  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.591  -1.676  -2.834  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.287   1.914  -1.920  1.00  0.00           H  
HETATM   44  H18 UNL     1      -4.770   0.540  -2.925  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.053   0.831   0.671  1.00  0.00           H  
HETATM   46  H20 UNL     1      -5.563   1.756   0.637  1.00  0.00           H  
HETATM   47  H21 UNL     1      -5.207  -1.172   1.453  1.00  0.00           H  
HETATM   48  H22 UNL     1      -5.723   0.264   2.377  1.00  0.00           H  
HETATM   49  H23 UNL     1      -7.492  -1.537   1.440  1.00  0.00           H  
HETATM   50  H24 UNL     1      -7.859   0.206   1.553  1.00  0.00           H  
HETATM   51  H25 UNL     1      -7.844   0.514  -0.679  1.00  0.00           H  
HETATM   52  H26 UNL     1      -8.236  -1.272  -0.721  1.00  0.00           H  
HETATM   53  H27 UNL     1      -5.754  -1.642  -0.932  1.00  0.00           H  
HETATM   54  H28 UNL     1      -6.509  -0.643  -2.291  1.00  0.00           H  
HETATM   55  H29 UNL     1      -2.255   1.767  -0.603  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8
CONECT    3    4    4
CONECT    4    5    7
CONECT    5    6   30   31
CONECT    6   32
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14
CONECT   14   15   15   26
CONECT   15   16   40
CONECT   16   17   17   41
CONECT   17   18   42
CONECT   18   19   26   26
CONECT   19   20   43   44
CONECT   20   21   25
CONECT   21   22   45   46
CONECT   22   23   47   48
CONECT   23   24   49   50
CONECT   24   25   51   52
CONECT   25   53   54
CONECT   26   55
END

HMDB0254182
     RDKit          3D
Lavoltidine
 55 57  0  0  0  0  0  0  0  0999 V2000
    6.2209    0.0609   -2.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5846   -0.0673   -0.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389   -0.4558   -0.3486 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589   -0.4353    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -0.8001    1.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256   -0.6352    3.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.0213    1.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    0.2192    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    0.6671    0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    0.9174    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    1.3882    0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071    0.4078    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    0.9247   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.2334   -0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -1.0154   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -1.6702   -2.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.1036   -2.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0980    0.1303   -1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3933    0.7913   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3916    0.4670   -0.9605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1197    0.7431    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.2193    1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.5353    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4814   -0.5206   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1819   -0.6805   -1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038    0.7768   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0856   -0.2758   -2.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.6159   -2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    1.1127   -2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0378   -1.8453    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5434   -0.0642    1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965    0.2898    3.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    0.8114   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1104    1.7808    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    0.0497    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    2.3842    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    1.4967    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    0.1474   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -0.5514    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -1.4853   -1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833   -2.6533   -2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911   -1.6760   -2.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.9136   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    0.5398   -2.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    0.8314    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5631    1.7559    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -1.1724    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.2643    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4919   -1.5368    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589    0.2064    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438    0.5140   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357   -1.2721   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7539   -1.6416   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5088   -0.6427   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    1.7674   -0.6030 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
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  2  0
  8  2  1  0
 26 14  1  0
 25 20  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 26 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lavoltidina	ChEBI
Lavoltidinum	ChEBI
Loxtidina	ChEBI
Loxtidinum	ChEBI
Loxtidine hemisuccinate (1:1)	MeSH
Lavoltidine	ChEBI

Chemical Formula

C₁₉H₂₉N₅O₂

Average Molecular Weight

359.474

Monoisotopic Molecular Weight

359.232125194

IUPAC Name

{1-methyl-5-[(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)amino]-1H-1,2,4-triazol-3-yl}methanol

Traditional Name

loxtidine

CAS Registry Number

Not Available

SMILES

CN1N=C(CO)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1

InChI Identifier

InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)

InChI Key

VTLNPNNUIJHJQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Benzylamine
Phenoxy compound
Phenol ether
Phenylmethylamine
Alkyl aryl ether
Secondary aliphatic/aromatic amine
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
1,2,4-triazole
Azole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Secondary amine
Ether
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alcohol
Aromatic alcohol
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:6550 )
aromatic ether (CHEBI:6550 )
primary alcohol (CHEBI:6550 )
triazoles (CHEBI:6550 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254182)

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	2.94	ALOGPS
logP	2.03	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.23 m³·mol⁻¹	ChemAxon
Polarizability	41.31 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]+	188.798	30932474
DeepCCS	[M-H]-	186.44	30932474
DeepCCS	[M-2H]-	219.326	30932474
DeepCCS	[M+Na]+	194.891	30932474
AllCCS	[M+H]+	187.5	32859911
AllCCS	[M+H-H2O]+	184.8	32859911
AllCCS	[M+NH4]+	190.0	32859911
AllCCS	[M+Na]+	190.7	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	186.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.3111 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.23 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1031.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	189.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	150.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	81.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	311.5 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	371.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	650.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	712.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	230.1 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	918.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	237.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	708.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	394.4 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	262.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lavoltidine	CN1N=C(CO)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1	3342.9	Standard polar	33892256
Lavoltidine	CN1N=C(CO)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1	3056.0	Standard non polar	33892256
Lavoltidine	CN1N=C(CO)N=C1NCCCOC1=CC=CC(CN2CCCCC2)=C1	3237.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lavoltidine,2TMS,isomer #1	CN1N=C(CO[Si](C)(C)C)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C	3169.4	Semi standard non polar	33892256
Lavoltidine,2TMS,isomer #1	CN1N=C(CO[Si](C)(C)C)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C	2873.7	Standard non polar	33892256
Lavoltidine,2TMS,isomer #1	CN1N=C(CO[Si](C)(C)C)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C	3896.0	Standard polar	33892256
Lavoltidine,2TBDMS,isomer #1	CN1N=C(CO[Si](C)(C)C(C)(C)C)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C(C)(C)C	3563.7	Semi standard non polar	33892256
Lavoltidine,2TBDMS,isomer #1	CN1N=C(CO[Si](C)(C)C(C)(C)C)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C(C)(C)C	3211.6	Standard non polar	33892256
Lavoltidine,2TBDMS,isomer #1	CN1N=C(CO[Si](C)(C)C(C)(C)C)N=C1N(CCCOC1=CC=CC(CN2CCCCC2)=C1)[Si](C)(C)C(C)(C)C	4011.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lavoltidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-2912000000-05cb85c33368574abfb1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavoltidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavoltidine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavoltidine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavoltidine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lavoltidine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - Lavoltidine 10V, Positive-QTOF	splash10-03fr-0649000000-39d8ba8386c5033ec561	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavoltidine 20V, Positive-QTOF	splash10-004i-3931000000-15dbe507dd7ee58ff0be	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavoltidine 40V, Positive-QTOF	splash10-002o-8900000000-27c295dedf3f9ea19a2f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavoltidine 10V, Negative-QTOF	splash10-0a4l-3729000000-e0ef6eb89fc617af048b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavoltidine 20V, Negative-QTOF	splash10-002f-3912000000-9c70a0bf52c5d5914282	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavoltidine 40V, Negative-QTOF	splash10-0006-5900000000-b61136c7de4d83f6a3f4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavoltidine 10V, Positive-QTOF	splash10-03di-0019000000-2cd1d036f1c6feb579bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavoltidine 20V, Positive-QTOF	splash10-03di-2159000000-1878a5378050d24f73ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavoltidine 40V, Positive-QTOF	splash10-0002-6951000000-8a7c8a03fca7448fc65f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavoltidine 10V, Negative-QTOF	splash10-0a4i-0209000000-86a306ca35f757f1d10d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavoltidine 20V, Negative-QTOF	splash10-056r-1359000000-bc017be1b83874e2fdc5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lavoltidine 40V, Negative-QTOF	splash10-0006-8910000000-cd70cb51ba09b3cd1a23	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

DB12884

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C11805

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Loxtidine

METLIN ID

Not Available

PubChem Compound

55473

PDB ID

Not Available

ChEBI ID

6550

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 Lavoltidine (HMDB0254182)

MOL for HMDB0254182 (Lavoltidine)

3D MOL for HMDB0254182 (Lavoltidine)

3D SDF for HMDB0254182 (Lavoltidine)

3D-SDF for HMDB0254182 (Lavoltidine)

PDB for HMDB0254182 (Lavoltidine)

3D PDB for HMDB0254182 (Lavoltidine)

SMILES for HMDB0254182 (Lavoltidine)

INCHI for HMDB0254182 (Lavoltidine)

Structure for HMDB0254182 (Lavoltidine)

3D Structure for HMDB0254182 (Lavoltidine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra