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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:12:56 UTC

Update Date

2022-03-07 02:53:43 UTC

HMDB ID

HMDB0033483

Secondary Accession Numbers

HMDB33483

Metabolite Identification

Common Name

6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium

Description

6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium has been detected, but not quantified in, several different foods, such as herbal tea, red tea, teas (Camellia sinensis), black tea, and herbs and spices. This could make 6,7-dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium.

Structure

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

HMDB0033483
     RDKit          3D
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.8213    2.7800    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    1.9127   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    1.4179   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    0.0217   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -0.3531   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -1.5786   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -2.7301    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -3.2752    1.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -1.6643   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -0.6557   -0.3817 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.2581   -0.7319   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.4294    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.2339    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    0.6121    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    0.9876    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.4953    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104    0.9249    0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.3409   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -0.7307   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    0.5581   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.6777   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    2.0526    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    3.2788    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    3.5308    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.5209   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.3467   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    2.1047   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -0.0501    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -0.7105   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -2.8161   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.6363   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -3.5320    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -2.6469    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442   -0.1951   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -1.8366   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.1388    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.5888    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275    0.9927    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    1.5959    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690    1.5451    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -0.6731   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -1.3491   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    1.3634   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  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
 16 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  2  0
 21  2  1  0
 21  5  1  0
 19 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
M  CHG  1  10   1
M  END


  Mrv0541 05061307082D          

 21 23  0  0  0  0            999 V2000
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  9  8  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 16  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
HMDB0033483

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC2=C(CO)C=[N+](CCC3=CC=C(O)C=C3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO2/c1-13-2-7-17-15(12-20)10-19(11-18(13)17)9-8-14-3-5-16(21)6-4-14/h3-6,10-11,13,20H,2,7-9,12H2,1H3/p+1

> <INCHI_KEY>
XLWXLZKPQFKGJS-UHFFFAOYSA-O

> <FORMULA>
C18H22NO2

> <MOLECULAR_WEIGHT>
284.3728

> <EXACT_MASS>
284.165053953

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.12106527548773

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethyl]-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium

> <ALOGPS_LOGP>
-1.44

> <JCHEM_LOGP>
-0.9508711001384117

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.262286002954088

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.031380209048045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.121496803442418

> <JCHEM_POLAR_SURFACE_AREA>
44.34

> <JCHEM_REFRACTIVITY>
85.65069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethyl]-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033483
     RDKit          3D
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.8213    2.7800    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    1.9127   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    1.4179   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    0.0217   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -0.3531   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -1.5786   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -2.7301    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -3.2752    1.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -1.6643   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -0.6557   -0.3817 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.2581   -0.7319   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.4294    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.2339    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    0.6121    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    0.9876    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.4953    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104    0.9249    0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.3409   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -0.7307   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    0.5581   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.6777   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    2.0526    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    3.2788    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    3.5308    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.5209   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.3467   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    2.1047   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -0.0501    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -0.7105   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -2.8161   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.6363   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -3.5320    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -2.6469    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442   -0.1951   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -1.8366   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.1388    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.5888    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275    0.9927    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    1.5959    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690    1.5451    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -0.6731   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -1.3491   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    1.3634   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  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
 16 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  2  0
 21  2  1  0
 21  5  1  0
 19 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
M  CHG  1  10   1
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       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.455  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.455  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.789  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.789  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+1
HETATM   20  O   UNK     0       4.787   4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.123  -5.390   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2    7   13                                                       
CONECT    3    5   14                                                       
CONECT    4    6   14                                                       
CONECT    5    3   16                                                       
CONECT    6    4   16                                                       
CONECT    7    2   17                                                       
CONECT    8    9   14                                                       
CONECT    9    8   19                                                       
CONECT   10   15   19                                                       
CONECT   11   18   19                                                       
CONECT   12   15   20                                                       
CONECT   13    1    2   18                                                  
CONECT   14    3    4    8                                                  
CONECT   15   10   12   17                                                  
CONECT   16    5    6   21                                                  
CONECT   17    7   15   18                                                  
CONECT   18   11   13   17                                                  
CONECT   19    9   10   11                                                  
CONECT   20   12                                                            
CONECT   21   16                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0033483
HETATM    1  C1  UNL     1      -2.821   2.780   0.217  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.877   1.913  -1.062  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.278   1.418  -1.268  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.324   0.022  -0.683  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.896  -0.353  -0.491  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.370  -1.579  -0.086  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.277  -2.730   0.041  1.00  0.00           C  
HETATM    8  O1  UNL     1      -3.454  -3.275   1.318  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.995  -1.664  -0.050  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.190  -0.656  -0.382  1.00  0.00           N1+
HETATM   11  C9  UNL     1       1.258  -0.732  -0.530  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.938  -0.429   0.757  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.408  -0.234   0.562  1.00  0.00           C  
HETATM   14  C12 UNL     1       3.997   0.612   1.481  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.341   0.988   1.363  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.076   0.495   0.295  1.00  0.00           C  
HETATM   17  O2  UNL     1       7.410   0.925   0.245  1.00  0.00           O  
HETATM   18  C15 UNL     1       5.487  -0.341  -0.601  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.146  -0.731  -0.497  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.726   0.558  -0.769  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.084   0.678  -0.814  1.00  0.00           C  
HETATM   22  H1  UNL     1      -2.692   2.053   1.044  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.820   3.279   0.265  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.039   3.531   0.115  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.507   2.521  -1.883  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.456   1.347  -2.354  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.028   2.105  -0.850  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.977  -0.050   0.162  1.00  0.00           H  
HETATM   29  H8  UNL     1      -4.698  -0.710  -1.487  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.058  -2.816  -0.681  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.547  -3.636  -0.378  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.460  -3.532   1.266  1.00  0.00           H  
HETATM   33  H12 UNL     1      -0.537  -2.647   0.265  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.644  -0.195  -1.384  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.425  -1.837  -0.786  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.726  -1.139   1.514  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.539   0.589   1.087  1.00  0.00           H  
HETATM   38  H17 UNL     1       3.428   0.993   2.336  1.00  0.00           H  
HETATM   39  H18 UNL     1       5.796   1.596   2.106  1.00  0.00           H  
HETATM   40  H19 UNL     1       7.769   1.545   0.940  1.00  0.00           H  
HETATM   41  H20 UNL     1       6.104  -0.673  -1.459  1.00  0.00           H  
HETATM   42  H21 UNL     1       3.678  -1.349  -1.200  1.00  0.00           H  
HETATM   43  H22 UNL     1      -0.059   1.363  -1.024  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   21   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6    6   21
CONECT    6    7    9
CONECT    7    8   30   31
CONECT    8   32
CONECT    9   10   10   33
CONECT   10   11   20
CONECT   11   12   34   35
CONECT   12   13   36   37
CONECT   13   14   14   19
CONECT   14   15   38
CONECT   15   16   16   39
CONECT   16   17   18
CONECT   17   40
CONECT   18   19   19   41
CONECT   19   42
CONECT   20   21   21   43
END

HMDB0033483
     RDKit          3D
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium
 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.8213    2.7800    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8770    1.9127   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    1.4179   -1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3242    0.0217   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -0.3531   -0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -1.5786   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771   -2.7301    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539   -3.2752    1.3177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950   -1.6643   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -0.6557   -0.3817 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.2581   -0.7319   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9382   -0.4294    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.2339    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    0.6121    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412    0.9876    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.4953    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4104    0.9249    0.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.3409   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1464   -0.7307   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    0.5581   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.6777   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    2.0526    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    3.2788    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    3.5308    0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.5209   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    1.3467   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0275    2.1047   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775   -0.0501    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -0.7105   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0581   -2.8161   -0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.6363   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4596   -3.5320    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -2.6469    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442   -0.1951   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253   -1.8366   -0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262   -1.1388    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386    0.5888    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275    0.9927    2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964    1.5959    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690    1.5451    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040   -0.6731   -1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -1.3491   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    1.3634   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  6  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
 16 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  2  0
 21  2  1  0
 21  5  1  0
 19 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
M  CHG  1  10   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂NO₂

Average Molecular Weight

284.3728

Monoisotopic Molecular Weight

284.165053953

IUPAC Name

4-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethyl]-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium

Traditional Name

4-(hydroxymethyl)-2-[2-(4-hydroxyphenyl)ethyl]-7-methyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium

CAS Registry Number

15794-93-1

SMILES

CC1CCC2=C(CO)C=[N+](CCC3=CC=C(O)C=C3)C=C12

InChI Identifier

InChI=1S/C18H21NO2/c1-13-2-7-17-15(12-20)10-19(11-18(13)17)9-8-14-3-5-16(21)6-4-14/h3-6,10-11,13,20H,2,7-9,12H2,1H3/p+1

InChI Key

XLWXLZKPQFKGJS-UHFFFAOYSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Pyridine
Pyridinium
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Aromatic alcohol
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033483)
Cytoplasm (HMDB: HMDB0033483)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033483)

Source

Exogenous

Food

Food (HMDB: HMDB0033483)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Endogenous

Plant

Plant (HMDB: HMDB0033483)

Not Available

Nutrient (HMDB: HMDB0033483)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-0.95	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	10.03	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	44.34 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	85.65 m³·mol⁻¹	ChemAxon
Polarizability	33.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	167.836	31661259
DarkChem	[M-H]-	167.143	31661259
DeepCCS	[M-2H]-	202.006	30932474
DeepCCS	[M+Na]+	177.571	30932474
AllCCS	[M+H]+	168.6	32859911
AllCCS	[M+H-H2O]+	165.3	32859911
AllCCS	[M+NH4]+	171.7	32859911
AllCCS	[M+Na]+	172.6	32859911
AllCCS	[M-H]-	172.4	32859911
AllCCS	[M+Na-2H]-	172.3	32859911
AllCCS	[M+HCOO]-	172.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium	CC1CCC2=C(CO)C=[N+](CCC3=CC=C(O)C=C3)C=C12	3732.5	Standard polar	33892256
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium	CC1CCC2=C(CO)C=[N+](CCC3=CC=C(O)C=C3)C=C12	2598.2	Standard non polar	33892256
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium	CC1CCC2=C(CO)C=[N+](CCC3=CC=C(O)C=C3)C=C12	2778.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium,1TMS,isomer #1	CC1CCC2=C(CO[Si](C)(C)C)C=[N+](CCC3=CC=C(O)C=C3)C=C21	2705.2	Semi standard non polar	33892256
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium,1TMS,isomer #2	CC1CCC2=C(CO)C=[N+](CCC3=CC=C(O[Si](C)(C)C)C=C3)C=C21	2584.6	Semi standard non polar	33892256
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium,2TMS,isomer #1	CC1CCC2=C(CO[Si](C)(C)C)C=[N+](CCC3=CC=C(O[Si](C)(C)C)C=C3)C=C21	2603.1	Semi standard non polar	33892256
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium,1TBDMS,isomer #1	CC1CCC2=C(CO[Si](C)(C)C(C)(C)C)C=[N+](CCC3=CC=C(O)C=C3)C=C21	2955.8	Semi standard non polar	33892256
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium,1TBDMS,isomer #2	CC1CCC2=C(CO)C=[N+](CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C=C21	2854.7	Semi standard non polar	33892256
6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium,2TBDMS,isomer #1	CC1CCC2=C(CO[Si](C)(C)C(C)(C)C)C=[N+](CCC3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)C=C21	3070.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-0950000000-b104f53fd9a570f1c3fb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium GC-MS (2 TMS) - 70eV, Positive	splash10-03k9-6267900000-0beb7cde2085d6c66a07	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 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 - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 10V, Positive-QTOF	splash10-000i-0090000000-d907e93a912a90bce14f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 20V, Positive-QTOF	splash10-004i-0090000000-bff05ab80ac0172add93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 40V, Positive-QTOF	splash10-0c30-7490000000-206ce9bd7e181b17133e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 10V, Negative-QTOF	splash10-001i-0090000000-025ab1ce7d99124945e3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 20V, Negative-QTOF	splash10-001i-0090000000-8c1b869edb794d385746	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 40V, Negative-QTOF	splash10-03gi-5390000000-13c1773f216d923d0cfb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 10V, Positive-QTOF	splash10-00lr-0490000000-9431a32244fe584c1add	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 20V, Positive-QTOF	splash10-02ai-0980000000-35d9f17e199139972707	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium 40V, Positive-QTOF	splash10-00e9-3900000000-1a36760709f5e3c6b413	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011527

KNApSAcK ID

C00055383

Chemspider ID

4474556

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5315162

PDB ID

Not Available

ChEBI ID

143035

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 6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium (HMDB0033483)

MOL for HMDB0033483 (6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium)

3D MOL for HMDB0033483 (6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium)

3D SDF for HMDB0033483 (6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium)

3D-SDF for HMDB0033483 (6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium)

PDB for HMDB0033483 (6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium)

3D PDB for HMDB0033483 (6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium)

SMILES for HMDB0033483 (6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium)

INCHI for HMDB0033483 (6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium)

Structure for HMDB0033483 (6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium)

3D Structure for HMDB0033483 (6,7-Dihydro-4-(hydroxymethyl)-2-(p-hydroxyphenethyl)-7-methyl-5H-2-pyrindinium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra