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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:42 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033094

Secondary Accession Numbers

HMDB33094

Metabolite Identification

Common Name

Lepidine F

Description

Lepidine F belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Lepidine F has been detected, but not quantified in, brassicas and garden cresses (Lepidium sativum). This could make lepidine F a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Lepidine F.

Structure

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


  Mrv0541 05061306552D          

 26 29  0  0  0  0            999 V2000
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5061    0.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    1.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  2  2  0  0  0  0
 15 11  1  0  0  0  0
 16  3  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 18 17  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  5  1  0  0  0  0
 21 19  2  0  0  0  0
 22  6  1  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23 20  2  0  0  0  0
 24  8  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

HMDB0033094
     RDKit          3D
Lepidine F
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.2388   -4.2604   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -3.3696   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -3.2310   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -2.3592   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.5888   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -0.7158    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.4828    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    1.2851    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.5912    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    2.3019   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    2.3439   -0.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    2.0236   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    1.7726   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    1.9512   -1.9685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    0.8054    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -0.4048    2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -1.1796    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -2.4075    2.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -1.7215    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -0.9353    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    0.4240    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177    0.6577    0.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    1.9692    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    2.5989    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    1.6224    0.9347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.6181   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -5.2177   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -3.8411   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.2569   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    0.8396   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    3.0337   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    3.2521    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394    1.9941   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    1.4917   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    1.8183   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    1.4075    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -0.7977    3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -2.7394    3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -1.5030    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.7864    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919    2.4687   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    3.6716    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    1.8190    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -2.6922   -0.1849 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  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
 17  6  1  0
 25 21  1  0
 14 10  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 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 05061306552D          

 26 29  0  0  0  0            999 V2000
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -3.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6457    2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -3.0215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5061    0.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    1.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  2  2  0  0  0  0
 15 11  1  0  0  0  0
 16  3  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  4  1  0  0  0  0
 18 17  2  0  0  0  0
 19 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21  5  1  0  0  0  0
 21 19  2  0  0  0  0
 22  6  1  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23 20  2  0  0  0  0
 24  8  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033094

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C(CC2=NC=CN2)=C1)C1=C(O)C=CC(CC2=NC=CN2)=C1

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

> <INCHI_KEY>
XQANLWORMFUCPG-UHFFFAOYSA-N

> <FORMULA>
C20H18N4O2

> <MOLECULAR_WEIGHT>
346.3825

> <EXACT_MASS>
346.14297584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.45537366494464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-hydroxy-5-(1H-imidazol-2-ylmethyl)phenyl]-3-(1H-imidazol-2-ylmethyl)phenol

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.691209589333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.18150214677894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.377220839979737

> <JCHEM_PKA_STRONGEST_BASIC>
7.347617825625597

> <JCHEM_POLAR_SURFACE_AREA>
97.82000000000001

> <JCHEM_REFRACTIVITY>
99.3908

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-hydroxy-5-(1H-imidazol-2-ylmethyl)phenyl]-3-(1H-imidazol-2-ylmethyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033094
     RDKit          3D
Lepidine F
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.2388   -4.2604   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -3.3696   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -3.2310   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -2.3592   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.5888   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -0.7158    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.4828    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    1.2851    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.5912    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    2.3019   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    2.3439   -0.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    2.0236   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    1.7726   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    1.9512   -1.9685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    0.8054    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -0.4048    2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -1.1796    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -2.4075    2.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -1.7215    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -0.9353    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    0.4240    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177    0.6577    0.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    1.9692    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    2.5989    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    1.6224    0.9347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.6181   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -5.2177   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -3.8411   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.2569   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    0.8396   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    3.0337   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    3.2521    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394    1.9941   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    1.4917   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    1.8183   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    1.4075    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -0.7977    3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -2.7394    3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -1.5030    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.7864    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919    2.4687   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    3.6716    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    1.8190    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -2.6922   -0.1849 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  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
 17  6  1  0
 25 21  1  0
 14 10  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 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      10.470  -3.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.137   3.735   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.137   2.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.804  -2.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.033  -7.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.573  -7.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.909   2.713   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.139   4.047   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.137  -0.885   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.803  -3.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.804   3.735   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.138   1.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.137  -2.425   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.804   2.195   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.470   4.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.470   1.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.470  -0.115   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.804  -0.885   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.803  -4.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.471   2.195   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.557  -5.640   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       9.049  -5.640   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      15.878   1.569   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      14.632   3.727   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      10.470   6.045   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      13.138  -0.115   0.000  0.00  0.00           O+0
CONECT    1    4   13                                                       
CONECT    2    3   15                                                       
CONECT    3    2   16                                                       
CONECT    4    1   18                                                       
CONECT    5    6   21                                                       
CONECT    6    5   22                                                       
CONECT    7    8   23                                                       
CONECT    8    7   24                                                       
CONECT    9   13   17                                                       
CONECT   10   13   19                                                       
CONECT   11   14   15                                                       
CONECT   12   14   20                                                       
CONECT   13    1    9   10                                                  
CONECT   14   11   12   16                                                  
CONECT   15    2   11   25                                                  
CONECT   16    3   14   17                                                  
CONECT   17    9   16   18                                                  
CONECT   18    4   17   26                                                  
CONECT   19   10   21   22                                                  
CONECT   20   12   23   24                                                  
CONECT   21    5   19                                                       
CONECT   22    6   19                                                       
CONECT   23    7   20                                                       
CONECT   24    8   20                                                       
CONECT   25   15                                                            
CONECT   26   18                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0033094
HETATM    1  O1  UNL     1      -3.239  -4.260  -2.252  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.394  -3.370  -1.568  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.062  -3.231  -1.950  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.223  -2.359  -1.285  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.674  -1.589  -0.211  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.281  -0.716   0.473  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.724   0.483   0.008  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.630   1.285   0.669  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.099   2.591   0.118  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.345   2.302  -0.674  1.00  0.00           C  
HETATM   11  N1  UNL     1       4.597   2.344  -0.220  1.00  0.00           N  
HETATM   12  C10 UNL     1       5.463   2.024  -1.210  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.701   1.773  -2.328  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.404   1.951  -1.968  1.00  0.00           N  
HETATM   15  C12 UNL     1       2.102   0.805   1.895  1.00  0.00           C  
HETATM   16  C13 UNL     1       1.673  -0.405   2.394  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.768  -1.180   1.705  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.329  -2.407   2.197  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.981  -1.721   0.166  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.554  -0.935   1.253  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.023   0.424   0.906  1.00  0.00           C  
HETATM   22  N3  UNL     1      -4.318   0.658   0.471  1.00  0.00           N  
HETATM   23  C18 UNL     1      -4.483   1.969   0.251  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.294   2.599   0.540  1.00  0.00           C  
HETATM   25  N4  UNL     1      -2.435   1.622   0.935  1.00  0.00           N  
HETATM   26  C20 UNL     1      -2.838  -2.618  -0.522  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.374  -5.218  -2.011  1.00  0.00           H  
HETATM   28  H2  UNL     1      -0.730  -3.841  -2.786  1.00  0.00           H  
HETATM   29  H3  UNL     1       0.829  -2.257  -1.592  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.349   0.840  -0.942  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.319   3.034  -0.496  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.319   3.252   0.981  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.539   1.994  -1.057  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.121   1.492  -3.286  1.00  0.00           H  
HETATM   35  H9  UNL     1       2.599   1.818  -2.645  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.804   1.407   2.432  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.026  -0.798   3.345  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.683  -2.739   3.078  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.430  -1.503   1.715  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.797  -0.786   2.075  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.392   2.469  -0.096  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.125   3.672   0.455  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.456   1.819   1.222  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.880  -2.692  -0.185  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    7   17
CONECT    7    8   30
CONECT    8    9   15   15
CONECT    9   10   31   32
CONECT   10   11   11   14
CONECT   11   12
CONECT   12   13   13   33
CONECT   13   14   34
CONECT   14   35
CONECT   15   16   36
CONECT   16   17   17   37
CONECT   17   18
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

HMDB0033094
     RDKit          3D
Lepidine F
 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.2388   -4.2604   -2.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3940   -3.3696   -1.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615   -3.2310   -1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -2.3592   -1.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.5888   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -0.7158    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    0.4828    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    1.2851    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.5912    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3451    2.3019   -0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5973    2.3439   -0.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    2.0236   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    1.7726   -2.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    1.9512   -1.9685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019    0.8054    1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -0.4048    2.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -1.1796    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -2.4075    2.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9811   -1.7215    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -0.9353    1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233    0.4240    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3177    0.6577    0.4714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    1.9692    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    2.5989    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    1.6224    0.9347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -2.6181   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -5.2177   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -3.8411   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.2569   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    0.8396   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    3.0337   -0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    3.2521    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394    1.9941   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1205    1.4917   -3.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5994    1.8183   -2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    1.4075    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -0.7977    3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -2.7394    3.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -1.5030    1.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -0.7864    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919    2.4687   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    3.6716    0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    1.8190    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8802   -2.6922   -0.1849 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  8 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  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
 17  6  1  0
 25 21  1  0
 14 10  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  7 30  1  0
  9 31  1  0
  9 32  1  0
 12 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  0
 16 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

Not Available

Chemical Formula

C₂₀H₁₈N₄O₂

Average Molecular Weight

346.3825

Monoisotopic Molecular Weight

346.14297584

IUPAC Name

4-[2-hydroxy-5-(1H-imidazol-2-ylmethyl)phenyl]-3-(1H-imidazol-2-ylmethyl)phenol

Traditional Name

4-[2-hydroxy-5-(1H-imidazol-2-ylmethyl)phenyl]-3-(1H-imidazol-2-ylmethyl)phenol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C(CC2=NC=CN2)=C1)C1=C(O)C=CC(CC2=NC=CN2)=C1

InChI Identifier

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

InChI Key

XQANLWORMFUCPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Heteroaromatic compound
Imidazole
Azole
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033094)

Cellular substructure

Membrane (HMDB: HMDB0033094)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033094)

Source

Exogenous

Food

Food (HMDB: HMDB0033094)

Vegetable

Leaf vegetable

Garden cress (FooDB: FOOD00099)

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0033094)

Not Available

Nutrient (HMDB: HMDB0033094)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	245 - 247 °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	0.053 g/L	ALOGPS
logP	2.9	ALOGPS
logP	2.69	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.82 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.39 m³·mol⁻¹	ChemAxon
Polarizability	36.46 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	181.094	31661259
DarkChem	[M-H]-	182.139	31661259
DeepCCS	[M+H]+	185.982	30932474
DeepCCS	[M-H]-	183.624	30932474
DeepCCS	[M-2H]-	217.419	30932474
DeepCCS	[M+Na]+	192.647	30932474
AllCCS	[M+H]+	184.4	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	185.0	32859911
AllCCS	[M+HCOO]-	184.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lepidine F	OC1=CC=C(C(CC2=NC=CN2)=C1)C1=C(O)C=CC(CC2=NC=CN2)=C1	4740.9	Standard polar	33892256
Lepidine F	OC1=CC=C(C(CC2=NC=CN2)=C1)C1=C(O)C=CC(CC2=NC=CN2)=C1	3216.8	Standard non polar	33892256
Lepidine F	OC1=CC=C(C(CC2=NC=CN2)=C1)C1=C(O)C=CC(CC2=NC=CN2)=C1	3734.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lepidine F,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=C[NH]3)=CC=C2O)C(CC2=NC=C[NH]2)=C1	3230.6	Semi standard non polar	33892256
Lepidine F,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC2=NC=C[NH]2)C=C1C1=CC=C(O)C=C1CC1=NC=C[NH]1	3237.1	Semi standard non polar	33892256
Lepidine F,1TMS,isomer #3	C[Si](C)(C)N1C=CN=C1CC1=CC(O)=CC=C1C1=CC(CC2=NC=C[NH]2)=CC=C1O	3420.7	Semi standard non polar	33892256
Lepidine F,1TMS,isomer #4	C[Si](C)(C)N1C=CN=C1CC1=CC=C(O)C(C2=CC=C(O)C=C2CC2=NC=C[NH]2)=C1	3421.2	Semi standard non polar	33892256
Lepidine F,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=C[NH]3)=CC=C2O[Si](C)(C)C)C(CC2=NC=C[NH]2)=C1	3200.3	Semi standard non polar	33892256
Lepidine F,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C)=CC=C2O)C(CC2=NC=C[NH]2)=C1	3352.5	Semi standard non polar	33892256
Lepidine F,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=C[NH]3)=CC=C2O)C(CC2=NC=CN2[Si](C)(C)C)=C1	3359.6	Semi standard non polar	33892256
Lepidine F,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C)C=C1C1=CC=C(O)C=C1CC1=NC=C[NH]1	3364.6	Semi standard non polar	33892256
Lepidine F,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC2=NC=C[NH]2)C=C1C1=CC=C(O)C=C1CC1=NC=CN1[Si](C)(C)C	3374.2	Semi standard non polar	33892256
Lepidine F,2TMS,isomer #6	C[Si](C)(C)N1C=CN=C1CC1=CC=C(O)C(C2=CC=C(O)C=C2CC2=NC=CN2[Si](C)(C)C)=C1	3587.7	Semi standard non polar	33892256
Lepidine F,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(CC2=NC=C[NH]2)=C1	3338.3	Semi standard non polar	33892256
Lepidine F,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(CC2=NC=C[NH]2)=C1	3381.2	Standard non polar	33892256
Lepidine F,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=C[NH]3)=CC=C2O[Si](C)(C)C)C(CC2=NC=CN2[Si](C)(C)C)=C1	3365.6	Semi standard non polar	33892256
Lepidine F,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=C[NH]3)=CC=C2O[Si](C)(C)C)C(CC2=NC=CN2[Si](C)(C)C)=C1	3376.8	Standard non polar	33892256
Lepidine F,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C)=CC=C2O)C(CC2=NC=CN2[Si](C)(C)C)=C1	3526.1	Semi standard non polar	33892256
Lepidine F,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C)=CC=C2O)C(CC2=NC=CN2[Si](C)(C)C)=C1	3519.8	Standard non polar	33892256
Lepidine F,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C)C=C1C1=CC=C(O)C=C1CC1=NC=CN1[Si](C)(C)C	3537.1	Semi standard non polar	33892256
Lepidine F,3TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C)C=C1C1=CC=C(O)C=C1CC1=NC=CN1[Si](C)(C)C	3507.1	Standard non polar	33892256
Lepidine F,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(CC2=NC=CN2[Si](C)(C)C)=C1	3507.3	Semi standard non polar	33892256
Lepidine F,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C)=CC=C2O[Si](C)(C)C)C(CC2=NC=CN2[Si](C)(C)C)=C1	3360.4	Standard non polar	33892256
Lepidine F,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=C[NH]3)=CC=C2O)C(CC2=NC=C[NH]2)=C1	3465.9	Semi standard non polar	33892256
Lepidine F,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=C[NH]2)C=C1C1=CC=C(O)C=C1CC1=NC=C[NH]1	3464.0	Semi standard non polar	33892256
Lepidine F,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC(O)=CC=C1C1=CC(CC2=NC=C[NH]2)=CC=C1O	3675.0	Semi standard non polar	33892256
Lepidine F,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC=C(O)C(C2=CC=C(O)C=C2CC2=NC=C[NH]2)=C1	3659.6	Semi standard non polar	33892256
Lepidine F,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=C[NH]3)=CC=C2O[Si](C)(C)C(C)(C)C)C(CC2=NC=C[NH]2)=C1	3575.2	Semi standard non polar	33892256
Lepidine F,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=CC=C2O)C(CC2=NC=C[NH]2)=C1	3786.7	Semi standard non polar	33892256
Lepidine F,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=C[NH]3)=CC=C2O)C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3804.2	Semi standard non polar	33892256
Lepidine F,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)C=C1C1=CC=C(O)C=C1CC1=NC=C[NH]1	3800.5	Semi standard non polar	33892256
Lepidine F,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=C[NH]2)C=C1C1=CC=C(O)C=C1CC1=NC=CN1[Si](C)(C)C(C)(C)C	3813.1	Semi standard non polar	33892256
Lepidine F,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C=CN=C1CC1=CC=C(O)C(C2=CC=C(O)C=C2CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	4045.2	Semi standard non polar	33892256
Lepidine F,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(CC2=NC=C[NH]2)=C1	3949.7	Semi standard non polar	33892256
Lepidine F,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(CC2=NC=C[NH]2)=C1	3879.8	Standard non polar	33892256
Lepidine F,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=C[NH]3)=CC=C2O[Si](C)(C)C(C)(C)C)C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3976.1	Semi standard non polar	33892256
Lepidine F,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=C[NH]3)=CC=C2O[Si](C)(C)C(C)(C)C)C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	3877.1	Standard non polar	33892256
Lepidine F,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=CC=C2O)C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	4180.3	Semi standard non polar	33892256
Lepidine F,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=CC=C2O)C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	4043.0	Standard non polar	33892256
Lepidine F,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)C=C1C1=CC=C(O)C=C1CC1=NC=CN1[Si](C)(C)C(C)(C)C	4183.7	Semi standard non polar	33892256
Lepidine F,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)C=C1C1=CC=C(O)C=C1CC1=NC=CN1[Si](C)(C)C(C)(C)C	4057.3	Standard non polar	33892256
Lepidine F,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	4344.8	Semi standard non polar	33892256
Lepidine F,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C2=CC(CC3=NC=CN3[Si](C)(C)C(C)(C)C)=CC=C2O[Si](C)(C)C(C)(C)C)C(CC2=NC=CN2[Si](C)(C)C(C)(C)C)=C1	4069.7	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 F GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1193000000-3762490e41afa86511bc	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidine F GC-MS (2 TMS) - 70eV, Positive	splash10-00b9-1000900000-35966d6e7f8e794d84c9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lepidine F 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 F 10V, Positive-QTOF	splash10-0002-0009000000-c844f292b0c10286937e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine F 20V, Positive-QTOF	splash10-002b-0359000000-e1f20025728f6b94b039	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine F 40V, Positive-QTOF	splash10-055o-3696000000-eb45678dc0aaf2583030	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine F 10V, Negative-QTOF	splash10-0002-0009000000-011dab3a43bf1b53e9ad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine F 20V, Negative-QTOF	splash10-0002-0119000000-26cdb893329ac54f48a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine F 40V, Negative-QTOF	splash10-00xr-3983000000-7d37a030789f76b67fe9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine F 10V, Negative-QTOF	splash10-0002-0009000000-6814d68db199cd29f1d2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine F 20V, Negative-QTOF	splash10-0002-0096000000-5f530d5c593e53ca3c09	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine F 40V, Negative-QTOF	splash10-00lb-2591000000-110b4978fb02fd6033dd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine F 10V, Positive-QTOF	splash10-0002-0019000000-2a08f0c15c14c7983d87	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine F 20V, Positive-QTOF	splash10-004i-0093000000-2094366643b0b6006bd2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lepidine F 40V, Positive-QTOF	splash10-000b-3492000000-306fc420dbee15ccd70a	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

FDB011089

KNApSAcK ID

C00028463

Chemspider ID

30776973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100927768

PDB ID

Not Available

ChEBI ID

175383

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 F (HMDB0033094)

MOL for HMDB0033094 (Lepidine F)

3D MOL for HMDB0033094 (Lepidine F)

3D SDF for HMDB0033094 (Lepidine F)

3D-SDF for HMDB0033094 (Lepidine F)

PDB for HMDB0033094 (Lepidine F)

3D PDB for HMDB0033094 (Lepidine F)

SMILES for HMDB0033094 (Lepidine F)

INCHI for HMDB0033094 (Lepidine F)

Structure for HMDB0033094 (Lepidine F)

3D Structure for HMDB0033094 (Lepidine F)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra