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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:51:22 UTC

Update Date

2022-03-07 02:53:26 UTC

HMDB ID

HMDB0032716

Secondary Accession Numbers

HMDB32716

Metabolite Identification

Common Name

Lepidine D

Description

Lepidine D belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Lepidine D has been detected, but not quantified in, brassicas and garden cresses (Lepidium sativum). This could make lepidine D a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lepidine D.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061306392D          

 26 29  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    0.0000    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
    3.1599   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.3320    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
    3.5724   -2.8875    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.5474    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 14  2  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  2  0  0  0  0
 16 12  1  0  0  0  0
 17  3  2  0  0  0  0
 17 10  1  0  0  0  0
 18  5  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  0  0  0  0
 21 19  2  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 20  2  0  0  0  0
 24  9  1  0  0  0  0
 24 20  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0032716
     RDKit          3D
Lepidine D
 44 47  0  0  0  0  0  0  0  0999 V2000
    4.9356   -3.4381    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -2.5830    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -2.5515    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -1.6815    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.8346   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    0.0392   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    0.1989    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    1.1287    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.3059    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.5209    2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -0.4111    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -1.2424    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -0.6106    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201   -0.7259   -1.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    0.0058   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416    0.5951   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319    0.2106    0.5323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.5668    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.8768   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -0.0097   -2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    1.3821   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    2.3483   -1.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    3.4721   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    3.2192   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434    1.9409   -1.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -1.7493   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -3.1717    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -3.2104    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -1.6491    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.7709    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    2.0573    3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    0.6646    2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -2.1813    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -1.4574    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842    0.0999   -2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140    1.2548   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831    0.4669    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -1.3223   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.3960   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.0032   -2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    4.3958   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    3.9397   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    1.4254   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.7702   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 11 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 19 26  2  0
 26  2  1  0
 18  7  1  0
 25 21  1  0
 17 13  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END


  Mrv0541 05061306392D          

 26 29  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    0.0000    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
    3.1599   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    3.3320    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
    3.5724   -2.8875    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -4.1974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.5474    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  2  0  0  0  0
 14  2  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  4  2  0  0  0  0
 16 12  1  0  0  0  0
 17  3  2  0  0  0  0
 17 10  1  0  0  0  0
 18  5  2  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  0  0  0  0
 21 19  2  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 23 20  2  0  0  0  0
 24  9  1  0  0  0  0
 24 20  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032716

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(OC2=CC=CC(CC3=NC=CN3)=C2)C(CC2=NC=CN2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4O2/c25-16-4-5-18(15(12-16)13-20-23-8-9-24-20)26-17-3-1-2-14(10-17)11-19-21-6-7-22-19/h1-10,12,25H,11,13H2,(H,21,22)(H,23,24)

> <INCHI_KEY>
KDBJPLXCURQBOE-UHFFFAOYSA-N

> <FORMULA>
C20H18N4O2

> <MOLECULAR_WEIGHT>
346.3825

> <EXACT_MASS>
346.14297584

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.245214853629825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1H-imidazol-2-ylmethyl)-4-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.847836732

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.092077870454375

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.680817250217718

> <JCHEM_PKA_STRONGEST_BASIC>
7.328051829397363

> <JCHEM_POLAR_SURFACE_AREA>
86.82000000000001

> <JCHEM_REFRACTIVITY>
98.5145

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-imidazol-2-ylmethyl)-4-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0032716
     RDKit          3D
Lepidine D
 44 47  0  0  0  0  0  0  0  0999 V2000
    4.9356   -3.4381    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -2.5830    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -2.5515    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -1.6815    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.8346   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    0.0392   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    0.1989    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    1.1287    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.3059    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.5209    2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -0.4111    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -1.2424    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -0.6106    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201   -0.7259   -1.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    0.0058   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416    0.5951   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319    0.2106    0.5323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.5668    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.8768   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -0.0097   -2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    1.3821   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    2.3483   -1.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    3.4721   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    3.2192   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434    1.9409   -1.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -1.7493   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -3.1717    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -3.2104    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -1.6491    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.7709    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    2.0573    3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    0.6646    2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -2.1813    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -1.4574    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842    0.0999   -2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140    1.2548   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831    0.4669    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -1.3223   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.3960   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.0032   -2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    4.3958   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    3.9397   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    1.4254   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.7702   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 11 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 19 26  2  0
 26  2  1  0
 18  7  1  0
 25 21  1  0
 17 13  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.898  -9.300   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.438  -9.300   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.771   6.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.231   6.220   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       5.422  -7.835   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       7.914  -7.835   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       5.247   4.755   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       2.755   4.755   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1   14                                                       
CONECT    3    1   17                                                       
CONECT    4    5   16                                                       
CONECT    5    4   18                                                       
CONECT    6    7   21                                                       
CONECT    7    6   22                                                       
CONECT    8    9   23                                                       
CONECT    9    8   24                                                       
CONECT   10   14   17                                                       
CONECT   11   14   19                                                       
CONECT   12   15   16                                                       
CONECT   13   15   20                                                       
CONECT   14    2   10   11                                                  
CONECT   15   12   13   18                                                  
CONECT   16    4   12   25                                                  
CONECT   17    3   10   26                                                  
CONECT   18    5   15   26                                                  
CONECT   19   11   21   22                                                  
CONECT   20   13   23   24                                                  
CONECT   21    6   19                                                       
CONECT   22    7   19                                                       
CONECT   23    8   20                                                       
CONECT   24    9   20                                                       
CONECT   25   16                                                            
CONECT   26   17   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0032716
HETATM    1  O1  UNL     1       4.936  -3.438   0.493  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.865  -2.583   0.331  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.854  -2.552   1.256  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.802  -1.681   1.055  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.724  -0.835  -0.045  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.680   0.039  -0.259  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.395   0.199   0.556  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.379   1.129   1.568  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.460   1.306   2.408  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.569   0.521   2.207  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.610  -0.411   1.208  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.820  -1.242   1.027  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.820  -0.611   0.130  1.00  0.00           C  
HETATM   14  N1  UNL     1      -4.920  -0.726  -1.213  1.00  0.00           N  
HETATM   15  C12 UNL     1      -5.967   0.006  -1.624  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.542   0.595  -0.532  1.00  0.00           C  
HETATM   17  N2  UNL     1      -5.832   0.211   0.532  1.00  0.00           N  
HETATM   18  C14 UNL     1      -1.519  -0.567   0.385  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.745  -0.877  -0.965  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.748  -0.010  -2.166  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.128   1.382  -1.755  1.00  0.00           C  
HETATM   22  N3  UNL     1       2.252   2.348  -1.411  1.00  0.00           N  
HETATM   23  C18 UNL     1       2.904   3.472  -1.096  1.00  0.00           C  
HETATM   24  C19 UNL     1       4.243   3.219  -1.243  1.00  0.00           C  
HETATM   25  N4  UNL     1       4.343   1.941  -1.644  1.00  0.00           N  
HETATM   26  C20 UNL     1       3.794  -1.749  -0.758  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.772  -3.172   0.990  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.897  -3.210   2.129  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.996  -1.649   1.781  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.483   1.771   1.759  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.418   2.057   3.208  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.424   0.665   2.875  1.00  0.00           H  
HETATM   33  H7  UNL     1      -3.484  -2.181   0.523  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.318  -1.457   1.990  1.00  0.00           H  
HETATM   35  H9  UNL     1      -6.284   0.100  -2.646  1.00  0.00           H  
HETATM   36  H10 UNL     1      -7.414   1.255  -0.520  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.983   0.467   1.530  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.584  -1.322  -0.406  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.484  -0.396  -2.877  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.736  -0.003  -2.638  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.473   4.396  -0.788  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.054   3.940  -1.061  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.224   1.425  -1.849  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.602  -1.770  -1.502  1.00  0.00           H  
CONECT    1    2   27
CONECT    2    3    3   26
CONECT    3    4   28
CONECT    4    5    5   29
CONECT    5    6   19
CONECT    6    7
CONECT    7    8    8   18
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12   18   18
CONECT   12   13   33   34
CONECT   13   14   14   17
CONECT   14   15
CONECT   15   16   16   35
CONECT   16   17   36
CONECT   17   37
CONECT   18   38
CONECT   19   20   26   26
CONECT   20   21   39   40
CONECT   21   22   22   25
CONECT   22   23
CONECT   23   24   24   41
CONECT   24   25   42
CONECT   25   43
CONECT   26   44
END

HMDB0032716
     RDKit          3D
Lepidine D
 44 47  0  0  0  0  0  0  0  0999 V2000
    4.9356   -3.4381    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653   -2.5830    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540   -2.5515    1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024   -1.6815    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -0.8346   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    0.0392   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    0.1989    0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791    1.1287    1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.3059    2.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.5209    2.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105   -0.4111    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -1.2424    1.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -0.6106    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201   -0.7259   -1.2128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    0.0058   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416    0.5951   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319    0.2106    0.5323 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5189   -0.5668    0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -0.8768   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -0.0097   -2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    1.3821   -1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    2.3483   -1.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    3.4721   -1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    3.2192   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434    1.9409   -1.6442 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7939   -1.7493   -0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715   -3.1717    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -3.2104    2.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9960   -1.6491    1.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.7709    1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    2.0573    3.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    0.6646    2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -2.1813    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3178   -1.4574    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842    0.0999   -2.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4140    1.2548   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9831    0.4669    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836   -1.3223   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841   -0.3960   -2.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.0032   -2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4733    4.3958   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    3.9397   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    1.4254   -1.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6021   -1.7702   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 11 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 19 26  2  0
 26  2  1  0
 18  7  1  0
 25 21  1  0
 17 13  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 20 40  1  0
 23 41  1  0
 24 42  1  0
 25 43  1  0
 26 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Oxopropanal N-phenylhydrazone	HMDB
PYRUVALDEHYDE-1-phenylhydrazone	HMDB

Chemical Formula

C₂₀H₁₈N₄O₂

Average Molecular Weight

346.3825

Monoisotopic Molecular Weight

346.14297584

IUPAC Name

3-(1H-imidazol-2-ylmethyl)-4-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol

Traditional Name

3-(1H-imidazol-2-ylmethyl)-4-[3-(1H-imidazol-2-ylmethyl)phenoxy]phenol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(OC2=CC=CC(CC3=NC=CN3)=C2)C(CC2=NC=CN2)=C1

InChI Identifier

InChI=1S/C20H18N4O2/c25-16-4-5-18(15(12-16)13-20-23-8-9-24-20)26-17-3-1-2-14(10-17)11-19-21-6-7-22-19/h1-10,12,25H,11,13H2,(H,21,22)(H,23,24)

InChI Key

KDBJPLXCURQBOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Azole
Imidazole
Heteroaromatic compound
Organoheterocyclic compound
Ether
Azacycle
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0032716)

Cellular substructure

Membrane (HMDB: HMDB0032716)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0032716)

Source

Exogenous

Food

Food (HMDB: HMDB0032716)

Vegetable

Leaf vegetable

Garden cress (FooDB: FOOD00099)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0032716)

Not Available

Nutrient (HMDB: HMDB0032716)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	202 - 204 °C	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
Water Solubility	0.038 g/L	ALOGPS
logP	3.57	ALOGPS
logP	2.85	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	7.33	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	98.51 m³·mol⁻¹	ChemAxon
Polarizability	36.25 Å³	ChemAxon
Number of Rings	4	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
DarkChem	[M+H]+	181.981	31661259
DarkChem	[M-H]-	183.345	31661259
DeepCCS	[M+H]+	185.732	30932474
DeepCCS	[M-H]-	183.374	30932474
DeepCCS	[M-2H]-	217.521	30932474
DeepCCS	[M+Na]+	192.874	30932474
AllCCS	[M+H]+	184.1	32859911
AllCCS	[M+H-H2O]+	181.0	32859911
AllCCS	[M+NH4]+	186.9	32859911
AllCCS	[M+Na]+	187.7	32859911
AllCCS	[M-H]-	184.5	32859911
AllCCS	[M+Na-2H]-	183.8	32859911
AllCCS	[M+HCOO]-	183.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lepidine D	OC1=CC=C(OC2=CC=CC(CC3=NC=CN3)=C2)C(CC2=NC=CN2)=C1	4611.4	Standard polar	33892256
Lepidine D	OC1=CC=C(OC2=CC=CC(CC3=NC=CN3)=C2)C(CC2=NC=CN2)=C1	3302.3	Standard non polar	33892256
Lepidine D	OC1=CC=C(OC2=CC=CC(CC3=NC=CN3)=C2)C(CC2=NC=CN2)=C1	3687.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lepidine D,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=C[NH]3)=C2)C(CC2=NC=C[NH]2)=C1	3100.7	Semi standard non polar	33892256
Lepidine D,1TMS,isomer #2	C[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC=C(O)C=C2CC2=NC=C[NH]2)=C1	3270.7	Semi standard non polar	33892256
Lepidine D,1TMS,isomer #3	C[Si](C)(C)N1C=CN=C1CC1=CC(O)=CC=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1	3298.6	Semi standard non polar	33892256
Lepidine D,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=CN3[Si](C)(C)C)=C2)C(CC2=NC=C[NH]2)=C1	3220.5	Semi standard non polar	33892256
Lepidine D,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=CN3[Si](C)(C)C)=C2)C(CC2=NC=C[NH]2)=C1	3270.6	Standard non polar	33892256
Lepidine D,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=C[NH]3)=C2)C(CC2=NC=CN2[Si](C)(C)C)=C1	3262.3	Semi standard non polar	33892256
Lepidine D,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=C[NH]3)=C2)C(CC2=NC=CN2[Si](C)(C)C)=C1	3264.9	Standard non polar	33892256
Lepidine D,2TMS,isomer #3	C[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC=C(O)C=C2CC2=NC=CN2[Si](C)(C)C)=C1	3447.9	Semi standard non polar	33892256
Lepidine D,2TMS,isomer #3	C[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC=C(O)C=C2CC2=NC=CN2[Si](C)(C)C)=C1	3356.6	Standard non polar	33892256
Lepidine D,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=CN3[Si](C)(C)C)=C2)C(CC2=NC=CN2[Si](C)(C)C)=C1	3423.9	Semi standard non polar	33892256
Lepidine D,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=CN3[Si](C)(C)C)=C2)C(CC2=NC=CN2[Si](C)(C)C)=C1	3172.9	Standard non polar	33892256
Lepidine D,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=C[NH]3)=C2)C(CC2=NC=C[NH]2)=C1	3289.6	Semi standard non polar	33892256
Lepidine D,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC=C(O)C=C2CC2=NC=C[NH]2)=C1	3488.6	Semi standard non polar	33892256
Lepidine D,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC(O)=CC=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1	3507.9	Semi standard non polar	33892256
Lepidine D,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=C2)C(CC2=NC=C[NH]2)=C1	3623.8	Semi standard non polar	33892256
Lepidine D,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=C2)C(CC2=NC=C[NH]2)=C1	3507.5	Standard non polar	33892256
Lepidine D,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=C[NH]3)=C2)C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3664.2	Semi standard non polar	33892256
Lepidine D,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=C[NH]3)=C2)C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3502.7	Standard non polar	33892256
Lepidine D,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC=C(O)C=C2CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3859.4	Semi standard non polar	33892256
Lepidine D,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC=CC(OC2=CC=C(O)C=C2CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3608.8	Standard non polar	33892256
Lepidine D,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=C2)C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	4018.5	Semi standard non polar	33892256
Lepidine D,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(OC2=CC=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=C2)C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3623.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidine D GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1892000000-918b396ea9d79ead5967	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidine D GC-MS (1 TMS) - 70eV, Positive	splash10-0fka-4759300000-aedac457cd16d6ad4576	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidine D 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 - Lepidine D 10V, Positive-QTOF	splash10-0002-0109000000-6659a6eb2bab6da839c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine D 20V, Positive-QTOF	splash10-05bb-0946000000-e8ce2436dd11464b13d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine D 40V, Positive-QTOF	splash10-0a4i-2900000000-ab99f5aa018afe3ebc87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine D 10V, Negative-QTOF	splash10-0002-0119000000-ddfc3a206bf343feefe2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine D 20V, Negative-QTOF	splash10-0002-0329000000-5a2a5a3ea245f783b05a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine D 40V, Negative-QTOF	splash10-05al-2910000000-1119cda222a3767aae78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine D 10V, Negative-QTOF	splash10-0002-1129000000-9091dc949885bab34736	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine D 20V, Negative-QTOF	splash10-00dj-3966000000-21d96e93660776ceb410	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine D 40V, Negative-QTOF	splash10-0603-3910000000-0012224ad5f044039588	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine D 10V, Positive-QTOF	splash10-0002-0009000000-0fe39c503da0aa31ad2c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine D 20V, Positive-QTOF	splash10-002b-0239000000-159e4478aa0899f77a35	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine D 40V, Positive-QTOF	splash10-0a4j-0910000000-85699f7893ef8919cf0a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB010677

KNApSAcK ID

C00028461

Chemspider ID

30776949

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100927766

PDB ID

Not Available

ChEBI ID

175381

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Lepidine D (HMDB0032716)

MOL for HMDB0032716 (Lepidine D)

3D MOL for HMDB0032716 (Lepidine D)

3D SDF for HMDB0032716 (Lepidine D)

3D-SDF for HMDB0032716 (Lepidine D)

PDB for HMDB0032716 (Lepidine D)

3D PDB for HMDB0032716 (Lepidine D)

SMILES for HMDB0032716 (Lepidine D)

INCHI for HMDB0032716 (Lepidine D)

Structure for HMDB0032716 (Lepidine D)

3D Structure for HMDB0032716 (Lepidine D)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra