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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:10:17 UTC

Update Date

2022-03-07 02:53:42 UTC

HMDB ID

HMDB0033437

Secondary Accession Numbers

HMDB33437

Metabolite Identification

Common Name

Lepidine

Description

Lepidine 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 has been detected, but not quantified in, brassicas. This could make lepidine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Lepidine.

Structure

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


  Mrv0541 05061307072D          

 27 30  0  0  0  0            999 V2000
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    5.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    5.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   12.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   12.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  2  0  0  0  0
 15  4  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22  8  1  0  0  0  0
 22 19  2  0  0  0  0
 23  9  1  0  0  0  0
 23 19  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 11  1  0  0  0  0
 25 20  1  0  0  0  0
 26  1  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0033437
     RDKit          3D
Lepidine
 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.0057    1.3912    3.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.2756    2.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    0.1625    2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -0.8046    3.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -1.8846    2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -2.0202    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -1.0732    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -1.2474   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -0.3102   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    0.9551   -1.7709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931    1.5035   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945    0.5448   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -0.5439   -1.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.0007    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    0.9423   -0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    0.9004   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    1.9329   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    1.9816   -2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    0.9790   -2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -0.0531   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -1.1399   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -0.7725   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -1.0456    1.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706   -0.5624    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    0.0404    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -0.1024   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -0.0972   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    2.2613    4.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    0.4867    4.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    1.4759    4.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.6369    4.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -2.6131    3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.8665    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -2.2830   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -0.9230   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164    2.5037   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703    0.6251   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708   -1.4604   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.7324   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    2.7881   -3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.9710   -2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -2.0586   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -1.2721   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -0.6008    2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    0.5473    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    0.2663   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.8948    0.0086 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
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 20 27  2  0
 14  3  1  0
 27 16  1  0
 13  9  1  0
 26 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END


  Mrv0541 05061307072D          

 27 30  0  0  0  0            999 V2000
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   12.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    5.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    5.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   12.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819   12.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  2  0  0  0  0
 15  4  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  2  0  0  0  0
 17 12  1  0  0  0  0
 18  7  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22  8  1  0  0  0  0
 22 19  2  0  0  0  0
 23  9  1  0  0  0  0
 23 19  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 11  1  0  0  0  0
 25 20  1  0  0  0  0
 26  1  1  0  0  0  0
 26 18  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033437

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(CC2=NC=CN2)=C1OC1=CC=CC(CC2=NC=CN2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O2/c1-26-18-7-3-5-16(14-20-24-10-11-25-20)21(18)27-17-6-2-4-15(12-17)13-19-22-8-9-23-19/h2-12H,13-14H2,1H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
YDQJXVYGARVLRT-UHFFFAOYSA-N

> <FORMULA>
C21H20N4O2

> <MOLECULAR_WEIGHT>
360.4091

> <EXACT_MASS>
360.158625904

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.212503081537434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[3-(1H-imidazol-2-ylmethyl)phenoxy]-3-methoxyphenyl}methyl)-1H-imidazole

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
2.9937307879999997

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
13.692049847477683

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.08604277659919

> <JCHEM_PKA_STRONGEST_BASIC>
7.329621243553936

> <JCHEM_POLAR_SURFACE_AREA>
75.82000000000001

> <JCHEM_REFRACTIVITY>
102.9968

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[3-(1H-imidazol-2-ylmethyl)phenoxy]-3-methoxyphenyl}methyl)-1H-imidazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033437
     RDKit          3D
Lepidine
 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.0057    1.3912    3.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.2756    2.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    0.1625    2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -0.8046    3.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -1.8846    2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -2.0202    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -1.0732    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -1.2474   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -0.3102   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    0.9551   -1.7709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931    1.5035   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945    0.5448   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -0.5439   -1.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.0007    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    0.9423   -0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    0.9004   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    1.9329   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    1.9816   -2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    0.9790   -2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -0.0531   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -1.1399   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -0.7725   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -1.0456    1.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706   -0.5624    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    0.0404    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -0.1024   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -0.0972   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    2.2613    4.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    0.4867    4.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    1.4759    4.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.6369    4.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -2.6131    3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.8665    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -2.2830   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -0.9230   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164    2.5037   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703    0.6251   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708   -1.4604   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.7324   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    2.7881   -3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.9710   -2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -2.0586   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -1.2721   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -0.6008    2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    0.5473    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    0.2663   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.8948    0.0086 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
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 20 27  2  0
 14  3  1  0
 27 16  1  0
 13  9  1  0
 26 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  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  14.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  13.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  19.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  12.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  20.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  14.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  18.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564   8.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104   8.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.564  24.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.104  24.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  14.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  20.330   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  13.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  19.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  15.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  17.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  21.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  18.020   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.088  10.185   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       2.580  10.185   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      -0.088  22.775   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -2.580  22.775   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       1.334  15.710   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  17.250   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2    4    6                                                       
CONECT    3    5    7                                                       
CONECT    4    2   15                                                       
CONECT    5    3   16                                                       
CONECT    6    2   17                                                       
CONECT    7    3   18                                                       
CONECT    8    9   22                                                       
CONECT    9    8   23                                                       
CONECT   10   11   24                                                       
CONECT   11   10   25                                                       
CONECT   12   15   17                                                       
CONECT   13   15   19                                                       
CONECT   14   16   20                                                       
CONECT   15    4   12   13                                                  
CONECT   16    5   14   21                                                  
CONECT   17    6   12   27                                                  
CONECT   18    7   21   26                                                  
CONECT   19   13   22   23                                                  
CONECT   20   14   24   25                                                  
CONECT   21   16   18   27                                                  
CONECT   22    8   19                                                       
CONECT   23    9   19                                                       
CONECT   24   10   20                                                       
CONECT   25   11   20                                                       
CONECT   26    1   18                                                       
CONECT   27   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0033437
HETATM    1  C1  UNL     1      -0.006   1.391   3.909  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.341   1.276   2.538  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.083   0.162   2.162  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.488  -0.805   3.077  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.222  -1.885   2.645  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.561  -2.020   1.319  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.175  -1.073   0.369  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.555  -1.247  -1.054  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.672  -0.310  -1.337  1.00  0.00           C  
HETATM   10  N1  UNL     1      -3.559   0.955  -1.771  1.00  0.00           N  
HETATM   11  C9  UNL     1      -4.793   1.503  -1.917  1.00  0.00           C  
HETATM   12  C10 UNL     1      -5.695   0.545  -1.562  1.00  0.00           C  
HETATM   13  N2  UNL     1      -4.993  -0.544  -1.214  1.00  0.00           N  
HETATM   14  C11 UNL     1      -1.441  -0.001   0.822  1.00  0.00           C  
HETATM   15  O2  UNL     1      -1.053   0.942  -0.104  1.00  0.00           O  
HETATM   16  C12 UNL     1       0.132   0.900  -0.820  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.368   1.933  -1.713  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.520   1.982  -2.474  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.447   0.979  -2.337  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.228  -0.053  -1.456  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.227  -1.140  -1.304  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.207  -0.773  -0.232  1.00  0.00           C  
HETATM   23  N3  UNL     1       4.111  -1.046   1.081  1.00  0.00           N  
HETATM   24  C19 UNL     1       5.171  -0.562   1.727  1.00  0.00           C  
HETATM   25  C20 UNL     1       5.968   0.040   0.784  1.00  0.00           C  
HETATM   26  N4  UNL     1       5.356  -0.102  -0.403  1.00  0.00           N  
HETATM   27  C21 UNL     1       1.075  -0.097  -0.697  1.00  0.00           C  
HETATM   28  H1  UNL     1       0.623   2.261   4.133  1.00  0.00           H  
HETATM   29  H2  UNL     1       0.524   0.487   4.279  1.00  0.00           H  
HETATM   30  H3  UNL     1      -0.921   1.476   4.548  1.00  0.00           H  
HETATM   31  H4  UNL     1      -1.189  -0.637   4.103  1.00  0.00           H  
HETATM   32  H5  UNL     1      -2.519  -2.613   3.377  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.135  -2.867   0.981  1.00  0.00           H  
HETATM   34  H7  UNL     1      -2.832  -2.283  -1.285  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.670  -0.923  -1.653  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.016   2.504  -2.251  1.00  0.00           H  
HETATM   37  H10 UNL     1      -6.770   0.625  -1.554  1.00  0.00           H  
HETATM   38  H11 UNL     1      -5.371  -1.460  -0.890  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.356   2.732  -1.831  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.721   2.788  -3.181  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.364   0.971  -2.909  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.693  -2.059  -0.951  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.717  -1.272  -2.270  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.422  -0.601   2.795  1.00  0.00           H  
HETATM   45  H18 UNL     1       6.929   0.547   0.961  1.00  0.00           H  
HETATM   46  H19 UNL     1       5.749   0.266  -1.297  1.00  0.00           H  
HETATM   47  H20 UNL     1       0.866  -0.895   0.009  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   33
CONECT    7    8   14   14
CONECT    8    9   34   35
CONECT    9   10   10   13
CONECT   10   11
CONECT   11   12   12   36
CONECT   12   13   37
CONECT   13   38
CONECT   14   15
CONECT   15   16
CONECT   16   17   17   27
CONECT   17   18   39
CONECT   18   19   19   40
CONECT   19   20   41
CONECT   20   21   27   27
CONECT   21   22   42   43
CONECT   22   23   23   26
CONECT   23   24
CONECT   24   25   25   44
CONECT   25   26   45
CONECT   26   46
CONECT   27   47
END

HMDB0033437
     RDKit          3D
Lepidine
 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.0057    1.3912    3.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    1.2756    2.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    0.1625    2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4883   -0.8046    3.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -1.8846    2.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -2.0202    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -1.0732    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -1.2474   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -0.3102   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5591    0.9551   -1.7709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7931    1.5035   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6945    0.5448   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9926   -0.5439   -1.2141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413   -0.0007    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530    0.9423   -0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    0.9004   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3681    1.9329   -1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197    1.9816   -2.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    0.9790   -2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -0.0531   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2272   -1.1399   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -0.7725   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   -1.0456    1.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706   -0.5624    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    0.0404    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3562   -0.1024   -0.4031 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746   -0.0972   -0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    2.2613    4.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    0.4867    4.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214    1.4759    4.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.6369    4.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -2.6131    3.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.8665    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -2.2830   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -0.9230   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164    2.5037   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7703    0.6251   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3708   -1.4604   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.7324   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    2.7881   -3.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    0.9710   -2.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926   -2.0586   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171   -1.2721   -2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217   -0.6008    2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    0.5473    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    0.2663   -1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -0.8948    0.0086 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
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 20 27  2  0
 14  3  1  0
 27 16  1  0
 13  9  1  0
 26 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
  6 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 21 42  1  0
 21 43  1  0
 24 44  1  0
 25 45  1  0
 26 46  1  0
 27 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lepidin	HMDB
Lepidine	HMDB

Chemical Formula

C₂₁H₂₀N₄O₂

Average Molecular Weight

360.4091

Monoisotopic Molecular Weight

360.158625904

IUPAC Name

2-({2-[3-(1H-imidazol-2-ylmethyl)phenoxy]-3-methoxyphenyl}methyl)-1H-imidazole

Traditional Name

2-({2-[3-(1H-imidazol-2-ylmethyl)phenoxy]-3-methoxyphenyl}methyl)-1H-imidazole

CAS Registry Number

100108-65-4

SMILES

COC1=CC=CC(CC2=NC=CN2)=C1OC1=CC=CC(CC2=NC=CN2)=C1

InChI Identifier

InChI=1S/C21H20N4O2/c1-26-18-7-3-5-16(14-20-24-10-11-25-20)21(18)27-17-6-2-4-15(12-17)13-19-22-8-9-23-19/h2-12H,13-14H2,1H3,(H,22,23)(H,24,25)

InChI Key

YDQJXVYGARVLRT-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
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Azole
Heteroaromatic compound
Imidazole
Ether
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033437)

Cellular substructure

Membrane (HMDB: HMDB0033437)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033437)

Source

Exogenous

Food

Food (HMDB: HMDB0033437)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0033437)

Not Available

Nutrient (HMDB: HMDB0033437)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	9 - 10 °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	0.02 g/L	ALOGPS
logP	3.69	ALOGPS
logP	2.99	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.09	ChemAxon
pKa (Strongest Basic)	7.33	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103 m³·mol⁻¹	ChemAxon
Polarizability	38.21 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]+	185.867	31661259
DarkChem	[M-H]-	184.882	31661259
DeepCCS	[M+H]+	186.151	30932474
DeepCCS	[M-H]-	183.793	30932474
DeepCCS	[M-2H]-	217.887	30932474
DeepCCS	[M+Na]+	193.228	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	185.8	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	187.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lepidine	COC1=CC=CC(CC2=NC=CN2)=C1OC1=CC=CC(CC2=NC=CN2)=C1	4307.6	Standard polar	33892256
Lepidine	COC1=CC=CC(CC2=NC=CN2)=C1OC1=CC=CC(CC2=NC=CN2)=C1	3080.2	Standard non polar	33892256
Lepidine	COC1=CC=CC(CC2=NC=CN2)=C1OC1=CC=CC(CC2=NC=CN2)=C1	3501.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lepidine,1TMS,isomer #1	COC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1	3229.1	Semi standard non polar	33892256
Lepidine,1TMS,isomer #1	COC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1	3276.2	Standard non polar	33892256
Lepidine,1TMS,isomer #2	COC1=CC=CC(CC2=NC=C[NH]2)=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1	3183.8	Semi standard non polar	33892256
Lepidine,1TMS,isomer #2	COC1=CC=CC(CC2=NC=C[NH]2)=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1	3278.9	Standard non polar	33892256
Lepidine,2TMS,isomer #1	COC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1	3372.0	Semi standard non polar	33892256
Lepidine,2TMS,isomer #1	COC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C)=C1	3229.6	Standard non polar	33892256
Lepidine,1TBDMS,isomer #1	COC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1	3408.1	Semi standard non polar	33892256
Lepidine,1TBDMS,isomer #1	COC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1OC1=CC=CC(CC2=NC=C[NH]2)=C1	3398.3	Standard non polar	33892256
Lepidine,1TBDMS,isomer #2	COC1=CC=CC(CC2=NC=C[NH]2)=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3377.9	Semi standard non polar	33892256
Lepidine,1TBDMS,isomer #2	COC1=CC=CC(CC2=NC=C[NH]2)=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3402.6	Standard non polar	33892256
Lepidine,2TBDMS,isomer #1	COC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3752.5	Semi standard non polar	33892256
Lepidine,2TBDMS,isomer #1	COC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1OC1=CC=CC(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3456.8	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 GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0494000000-26b77f2859a1693c39eb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidine 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 10V, Positive-QTOF	splash10-03di-0109000000-616d7aae0125ac8bf148	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine 20V, Positive-QTOF	splash10-08fu-1946000000-55ba4c32cf21c7271bcb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine 40V, Positive-QTOF	splash10-0a4l-2900000000-25e52261d4fe27fa75e7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine 10V, Negative-QTOF	splash10-0a4i-0119000000-c9101eb8103314045314	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine 20V, Negative-QTOF	splash10-0ab9-1529000000-6aa4718f075e0d47218f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine 40V, Negative-QTOF	splash10-008c-2900000000-8fe38327ad8d2e00bc4b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine 10V, Positive-QTOF	splash10-03di-0009000000-14fb16c355d7163e4158	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine 20V, Positive-QTOF	splash10-03di-0119000000-a1ea11e080c474e2202d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine 40V, Positive-QTOF	splash10-0a4i-1905000000-278f00216c15e4152c43	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine 10V, Negative-QTOF	splash10-0a4i-0019000000-a76b307b8e56454ec0da	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine 20V, Negative-QTOF	splash10-0a4l-1159000000-1a69becc0820d55f6526	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine 40V, Negative-QTOF	splash10-0a4i-4529000000-18556c5e845766efa0aa	2021-09-25	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

FDB011475

KNApSAcK ID

C00056304

Chemspider ID

30776998

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lepidine

METLIN ID

Not Available

PubChem Compound

131751423

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

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

Showing metabocard for Lepidine (HMDB0033437)

MOL for HMDB0033437 (Lepidine)

3D MOL for HMDB0033437 (Lepidine)

3D SDF for HMDB0033437 (Lepidine)

3D-SDF for HMDB0033437 (Lepidine)

PDB for HMDB0033437 (Lepidine)

3D PDB for HMDB0033437 (Lepidine)

SMILES for HMDB0033437 (Lepidine)

INCHI for HMDB0033437 (Lepidine)

Structure for HMDB0033437 (Lepidine)

3D Structure for HMDB0033437 (Lepidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra