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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:10:49 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038832

Secondary Accession Numbers

HMDB38832

Metabolite Identification

Common Name

2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI

Description

2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI, also known as N,a',n',a-cyclodi(4-methylaminobenzeneethanol), belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2,9-dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI has been detected, but not quantified in, citrus. This could make 2,9-dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI a potential biomarker for the consumption of these foods.

Structure

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

HMDB0038832
     RDKit          3D
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3...
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.2968   -1.7880   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -0.9430   -0.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -1.3389   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.4690    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -1.6247    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -1.6513   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -1.5517   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -1.3973   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -1.5366   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -0.4542    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -0.5181    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    0.9413    0.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534    1.7942    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    1.3112    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892    1.4017   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    1.5693   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    1.6531    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    1.5836    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    1.4167    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    1.6460    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    0.4118    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    0.5479   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -1.5839    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -2.8382   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.4843   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -1.4700    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.7648    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -1.6111   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.3254   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -1.4025   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -2.4868   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -0.7917    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -0.8829   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    2.8486    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326    1.5704   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    1.4590    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    1.3514   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    1.5966   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    1.6229    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    1.3946    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4245   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    2.2260    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    0.4223    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    0.7215   -1.9222 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
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  5  6  2  0
  6  7  1  0
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  9 10  1  0
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M  END


  Mrv0541 05061310412D          

 22 24  0  0  0  0            999 V2000
    5.7189    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    1.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    1.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257    0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    0.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527    2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909    2.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4538    2.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0646   -0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    2.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383   -0.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    3.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078   -1.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
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 14  3  2  0  0  0  0
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 15  7  2  0  0  0  0
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 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038832

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1C(O)CC2=CC=C(C=C2)N(C)C(O)CC2=CC=C1C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2/c1-19-15-7-3-14(4-8-15)12-18(22)20(2)16-9-5-13(6-10-16)11-17(19)21/h3-10,17-18,21-22H,11-12H2,1-2H3

> <INCHI_KEY>
ZKYBZOKMKHPBAJ-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O2

> <MOLECULAR_WEIGHT>
298.3795

> <EXACT_MASS>
298.168127958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.878701309606186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,9-dimethyl-2,9-diazatricyclo[10.2.2.2⁵,⁸]octadeca-1(14),5,7,12,15,17-hexaene-3,10-diol

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
3.056505546666667

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.764988998468834

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.155667599695061

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0964492950991023

> <JCHEM_POLAR_SURFACE_AREA>
46.94

> <JCHEM_REFRACTIVITY>
89.87299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,9-dimethyl-2,9-diazatricyclo[10.2.2.2⁵,⁸]octadeca-1(14),5,7,12,15,17-hexaene-3,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038832
     RDKit          3D
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3...
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.2968   -1.7880   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -0.9430   -0.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -1.3389   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.4690    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -1.6247    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -1.6513   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -1.5517   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -1.3973   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -1.5366   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -0.4542    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -0.5181    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    0.9413    0.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534    1.7942    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    1.3112    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892    1.4017   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    1.5693   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    1.6531    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    1.5836    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    1.4167    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    1.6460    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    0.4118    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    0.5479   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -1.5839    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -2.8382   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.4843   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -1.4700    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.7648    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -1.6111   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.3254   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -1.4025   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -2.4868   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -0.7917    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -0.8829   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    2.8486    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326    1.5704   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    1.4590    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    1.3514   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    1.5966   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    1.6229    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    1.3946    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4245   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    2.2260    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    0.4223    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    0.7215   -1.9222 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
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 14 15  2  0
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 21 22  1  0
 21  2  1  0
  8  3  1  0
 19 14  1  0
  1 23  1  0
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 20 42  1  0
 21 43  1  0
 22 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      10.675   6.359   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.226  -1.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.652   1.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.127   1.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.249   3.285   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.774   2.756   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.933   2.761   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.428   3.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.968   1.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.473   1.273   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.818   4.934   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.083  -0.401   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.698   3.810   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.203   0.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.810   3.829   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.091   0.704   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.314   5.453   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.587  -0.920   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.856   5.098   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       6.045  -0.565   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       8.233   6.954   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.668  -2.421   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3    7   14                                                       
CONECT    4    8   14                                                       
CONECT    5    9   13                                                       
CONECT    6   10   13                                                       
CONECT    7    3   15                                                       
CONECT    8    4   15                                                       
CONECT    9    5   16                                                       
CONECT   10    6   16                                                       
CONECT   11   13   17                                                       
CONECT   12   14   18                                                       
CONECT   13    5    6   11                                                  
CONECT   14    3    4   12                                                  
CONECT   15    7    8   19                                                  
CONECT   16    9   10   20                                                  
CONECT   17   11   19   21                                                  
CONECT   18   12   20   22                                                  
CONECT   19    1   15   17                                                  
CONECT   20    2   16   18                                                  
CONECT   21   17                                                            
CONECT   22   18                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0038832
HETATM    1  C1  UNL     1       4.297  -1.788  -0.056  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.047  -0.943  -0.065  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.634  -1.339  -0.149  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.811  -1.469   0.955  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.605  -1.625   0.920  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.253  -1.651  -0.282  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.507  -1.552  -1.419  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.912  -1.397  -1.329  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.742  -1.537  -0.309  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.397  -0.454   0.480  1.00  0.00           C  
HETATM   11  O1  UNL     1      -4.800  -0.518   0.264  1.00  0.00           O  
HETATM   12  N2  UNL     1      -3.017   0.941   0.340  1.00  0.00           N  
HETATM   13  C10 UNL     1      -4.253   1.794   0.318  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.597   1.311   0.287  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.889   1.402  -0.891  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.530   1.569  -0.940  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.300   1.653   0.192  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.649   1.584   1.386  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.769   1.417   1.397  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.804   1.646   0.173  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.521   0.412   0.028  1.00  0.00           C  
HETATM   22  O2  UNL     1       4.384   0.548  -1.117  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.754  -1.584   0.958  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.133  -2.838  -0.107  1.00  0.00           H  
HETATM   25  H3  UNL     1       4.952  -1.484  -0.879  1.00  0.00           H  
HETATM   26  H4  UNL     1       1.042  -1.470   2.063  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.994  -1.765   1.991  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.808  -1.611  -2.519  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.240  -1.325  -2.406  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.229  -1.403  -1.329  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.301  -2.487  -0.044  1.00  0.00           H  
HETATM   32  H10 UNL     1      -3.313  -0.792   1.543  1.00  0.00           H  
HETATM   33  H11 UNL     1      -4.954  -0.883  -0.661  1.00  0.00           H  
HETATM   34  H12 UNL     1      -4.084   2.849   0.362  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.833   1.570  -0.600  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.894   1.459   1.189  1.00  0.00           H  
HETATM   37  H15 UNL     1      -1.219   1.351  -1.979  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.837   1.597  -2.039  1.00  0.00           H  
HETATM   39  H17 UNL     1       1.035   1.623   2.466  1.00  0.00           H  
HETATM   40  H18 UNL     1      -1.009   1.395   2.501  1.00  0.00           H  
HETATM   41  H19 UNL     1       3.143   2.424  -0.639  1.00  0.00           H  
HETATM   42  H20 UNL     1       3.316   2.226   1.003  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.314   0.422   0.868  1.00  0.00           H  
HETATM   44  H22 UNL     1       3.810   0.722  -1.922  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   21
CONECT    3    4    4    8
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7    9
CONECT    7    8    8   28
CONECT    8   29
CONECT    9   10   30   31
CONECT   10   11   12   32
CONECT   11   33
CONECT   12   13   14
CONECT   13   34   35   36
CONECT   14   15   15   19
CONECT   15   16   37
CONECT   16   17   17   38
CONECT   17   18   20
CONECT   18   19   19   39
CONECT   19   40
CONECT   20   21   41   42
CONECT   21   22   43
CONECT   22   44
END

HMDB0038832
     RDKit          3D
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3...
 44 46  0  0  0  0  0  0  0  0999 V2000
    4.2968   -1.7880   -0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471   -0.9430   -0.0650 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -1.3389   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -1.4690    0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -1.6247    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533   -1.6513   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -1.5517   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9118   -1.3973   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -1.5366   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973   -0.4542    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7995   -0.5181    0.2644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168    0.9413    0.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2534    1.7942    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    1.3112    0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892    1.4017   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300    1.5693   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3002    1.6531    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489    1.5836    1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    1.4167    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    1.6460    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    0.4118    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    0.5479   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -1.5839    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335   -2.8382   -0.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.4843   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0421   -1.4700    2.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.7648    1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -1.6111   -2.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.3254   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2286   -1.4025   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009   -2.4868   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -0.7917    1.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -0.8829   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    2.8486    0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326    1.5704   -0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941    1.4590    1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188    1.3514   -1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370    1.5966   -2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    1.6229    2.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085    1.3946    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4245   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    2.2260    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    0.4223    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    0.7215   -1.9222 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  2  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 21  2  1  0
  8  3  1  0
 19 14  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  5 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,A',n',a-cyclodi(4-methylaminobenzeneethanol)	HMDB

Chemical Formula

C₁₈H₂₂N₂O₂

Average Molecular Weight

298.3795

Monoisotopic Molecular Weight

298.168127958

IUPAC Name

2,9-dimethyl-2,9-diazatricyclo[10.2.2.2⁵,⁸]octadeca-1(14),5,7,12,15,17-hexaene-3,10-diol

Traditional Name

2,9-dimethyl-2,9-diazatricyclo[10.2.2.2⁵,⁸]octadeca-1(14),5,7,12,15,17-hexaene-3,10-diol

CAS Registry Number

124190-18-7

SMILES

CN1C(O)CC2=CC=C(C=C2)N(C)C(O)CC2=CC=C1C=C2

InChI Identifier

InChI=1S/C18H22N2O2/c1-19-15-7-3-14(4-8-15)12-18(22)20(2)16-9-5-13(6-10-16)11-17(19)21/h3-10,17-18,21-22H,11-12H2,1-2H3

InChI Key

ZKYBZOKMKHPBAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Benzenoid
Azacycle
Organoheterocyclic compound
Alkanolamine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038832)
Cytoplasm (HMDB: HMDB0038832)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038832)

Source

Exogenous

Food

Food (HMDB: HMDB0038832)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0038832)

Not Available

Nutrient (HMDB: HMDB0038832)

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	1.85 g/L	ALOGPS
logP	2.37	ALOGPS
logP	3.06	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	13.16	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.94 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	89.87 m³·mol⁻¹	ChemAxon
Polarizability	31.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	171.312	31661259
DarkChem	[M-H]-	171.55	31661259
DeepCCS	[M+H]+	169.485	30932474
DeepCCS	[M-H]-	167.128	30932474
DeepCCS	[M-2H]-	200.093	30932474
DeepCCS	[M+Na]+	175.579	30932474
AllCCS	[M+H]+	172.4	32859911
AllCCS	[M+H-H2O]+	169.0	32859911
AllCCS	[M+NH4]+	175.6	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	176.6	32859911
AllCCS	[M+Na-2H]-	176.2	32859911
AllCCS	[M+HCOO]-	175.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI	CN1C(O)CC2=CC=C(C=C2)N(C)C(O)CC2=CC=C1C=C2	4056.8	Standard polar	33892256
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI	CN1C(O)CC2=CC=C(C=C2)N(C)C(O)CC2=CC=C1C=C2	2545.2	Standard non polar	33892256
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI	CN1C(O)CC2=CC=C(C=C2)N(C)C(O)CC2=CC=C1C=C2	2651.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI,1TMS,isomer #1	CN1C2=CC=C(C=C2)CC(O[Si](C)(C)C)N(C)C2=CC=C(C=C2)CC1O	2641.6	Semi standard non polar	33892256
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI,2TMS,isomer #1	CN1C2=CC=C(C=C2)CC(O[Si](C)(C)C)N(C)C2=CC=C(C=C2)CC1O[Si](C)(C)C	2592.2	Semi standard non polar	33892256
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI,1TBDMS,isomer #1	CN1C2=CC=C(C=C2)CC(O[Si](C)(C)C(C)(C)C)N(C)C2=CC=C(C=C2)CC1O	2851.6	Semi standard non polar	33892256
2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI,2TBDMS,isomer #1	CN1C2=CC=C(C=C2)CC(O[Si](C)(C)C(C)(C)C)N(C)C2=CC=C(C=C2)CC1O[Si](C)(C)C(C)(C)C	3020.1	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 - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI GC-MS (Non-derivatized) - 70eV, Positive	splash10-001j-0090000000-3feb780734f95b79af09	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI GC-MS (2 TMS) - 70eV, Positive	splash10-0fmi-9026300000-1997fe56cfc124d6a38e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 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 - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 10V, Positive-QTOF	splash10-0002-0090000000-3783e06a7a481a5f6608	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 20V, Positive-QTOF	splash10-0002-0090000000-b58a57a73d091a90ee74	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 40V, Positive-QTOF	splash10-001i-0090000000-0a212ec23c8a4935869f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 10V, Negative-QTOF	splash10-0002-0090000000-bb2486640ee7d3619831	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 20V, Negative-QTOF	splash10-0002-0090000000-06f80890df9e7892bf37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 40V, Negative-QTOF	splash10-00l2-0090000000-4ee3bbd215348a8f82a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 10V, Positive-QTOF	splash10-0002-0090000000-1ff8a80a90c015635a67	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 20V, Positive-QTOF	splash10-0002-0090000000-99942e497afc20914003	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 40V, Positive-QTOF	splash10-03di-0090000000-81a145da8d8120fc43d6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 10V, Negative-QTOF	splash10-0002-0090000000-98af63196478b2a14f8a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 20V, Negative-QTOF	splash10-0002-0090000000-1ecdd275e225fcd1491c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI 40V, Negative-QTOF	splash10-01ta-0090000000-512ab542d3941f6822dd	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

FDB018266

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752475

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 2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI (HMDB0038832)

MOL for HMDB0038832 (2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI)

3D MOL for HMDB0038832 (2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI)

3D SDF for HMDB0038832 (2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI)

3D-SDF for HMDB0038832 (2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI)

PDB for HMDB0038832 (2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI)

3D PDB for HMDB0038832 (2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI)

SMILES for HMDB0038832 (2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI)

INCHI for HMDB0038832 (2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI)

Structure for HMDB0038832 (2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI)

3D Structure for HMDB0038832 (2,9-Dimethyl-2,9-diazatricyclo[10.2.2.25,8]octadeca-5,7,12,14,15,17-hexaene-3,10-diol, 9CI)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra