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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:11:01 UTC

Update Date

2021-09-26 23:12:29 UTC

HMDB ID

HMDB0256649

Secondary Accession Numbers

None

Metabolite Identification

Common Name

10-Methyl-11-hydroxyaporphine

Description

4,10-dimethyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-3-ol belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Based on a literature review very few articles have been published on 4,10-dimethyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 10-methyl-11-hydroxyaporphine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 10-Methyl-11-hydroxyaporphine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256649
     RDKit          3D
10-Methyl-11-hydroxyaporphine
 39 42  0  0  0  0  0  0  0  0999 V2000
    5.0526   -0.4413   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.7102    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -1.8762    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.1309    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.1704    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    0.0163    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.2617   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    1.3875   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    0.9428   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    2.1692   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    3.0901   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    2.7686   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.5345   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.6014   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.7818    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.3475    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.0238    0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.8636   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    0.1617    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    1.1506   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.3419    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043   -0.1602   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.3471    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -2.6212    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -3.0273    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    1.5823   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    2.4901   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    4.0525   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    3.4645   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -1.3973   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.7657    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -2.4224    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -1.4749   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -1.9311   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -2.8931    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -0.1320    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    0.6713    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    0.7617   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    2.0693    0.0770 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
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7  2  1  0
 14  9  1  0
 16  5  1  0
 20 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
M  END


  Mrv1652309112119112D          

 20 23  0  0  0  0            999 V2000
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256649

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCC2=CC=CC3=C2C1CC1=C3C(O)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO/c1-11-6-7-13-10-15-16-12(8-9-19(15)2)4-3-5-14(16)17(13)18(11)20/h3-7,15,20H,8-10H2,1-2H3

> <INCHI_KEY>
YGOZTDLAUVOPMF-UHFFFAOYSA-N

> <FORMULA>
C18H19NO

> <MOLECULAR_WEIGHT>
265.356

> <EXACT_MASS>
265.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.965344460606005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,10-dimethyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-3-ol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.911268095333333

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.054601440037109

> <JCHEM_PKA_STRONGEST_BASIC>
7.894449965061632

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
83.04840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,10-dimethyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0256649
     RDKit          3D
10-Methyl-11-hydroxyaporphine
 39 42  0  0  0  0  0  0  0  0999 V2000
    5.0526   -0.4413   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.7102    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -1.8762    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.1309    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.1704    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    0.0163    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.2617   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    1.3875   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    0.9428   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    2.1692   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    3.0901   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    2.7686   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.5345   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.6014   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.7818    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.3475    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.0238    0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.8636   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    0.1617    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    1.1506   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.3419    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043   -0.1602   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.3471    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -2.6212    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -3.0273    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    1.5823   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    2.4901   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    4.0525   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    3.4645   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -1.3973   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.7657    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -2.4224    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -1.4749   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -1.9311   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -2.8931    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -0.1320    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    0.6713    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    0.7617   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    2.0693    0.0770 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
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7  2  1  0
 14  9  1  0
 16  5  1  0
 20 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19                                                       
CONECT   19   18    2                                                       
CONECT   20    3                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   46    0
END

COMPND    HMDB0256649
HETATM    1  C1  UNL     1       5.053  -0.441  -0.168  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.638  -0.710   0.161  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.262  -1.876   0.779  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.959  -2.131   1.088  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.001  -1.170   0.760  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.365   0.016   0.130  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.692   0.262  -0.176  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.168   1.388  -0.791  1.00  0.00           O  
HETATM    9  C8  UNL     1       0.325   0.943  -0.342  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.683   2.169  -0.804  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.319   3.090  -1.104  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.638   2.769  -0.936  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.006   1.534  -0.473  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.027   0.601  -0.171  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.340  -0.782   0.198  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.398  -1.347   1.188  1.00  0.00           C  
HETATM   17  N1  UNL     1      -2.719  -1.024   0.570  1.00  0.00           N  
HETATM   18  C16 UNL     1      -3.419  -1.864  -0.372  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.457   0.162   0.866  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.423   1.151  -0.280  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.452   0.342   0.529  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.204  -0.160  -1.225  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.661  -1.347   0.023  1.00  0.00           H  
HETATM   24  H4  UNL     1       4.002  -2.621   1.034  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.607  -3.027   1.572  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.111   1.582  -1.020  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.667   2.490  -0.950  1.00  0.00           H  
HETATM   28  H8  UNL     1      -0.060   4.052  -1.466  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.433   3.464  -1.159  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.201  -1.397  -0.756  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.535  -0.766   2.155  1.00  0.00           H  
HETATM   32  H12 UNL     1      -0.643  -2.422   1.371  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.441  -1.475  -0.567  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.882  -1.931  -1.354  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.509  -2.893   0.022  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.517  -0.132   1.018  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.073   0.671   1.771  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.859   0.762  -1.199  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.952   2.069   0.077  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    7
CONECT    3    4   24
CONECT    4    5    5   25
CONECT    5    6   16
CONECT    6    7    7    9
CONECT    7    8
CONECT    8   26
CONECT    9   10   10   14
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   29
CONECT   13   14   14   20
CONECT   14   15
CONECT   15   16   17   30
CONECT   16   31   32
CONECT   17   18   19
CONECT   18   33   34   35
CONECT   19   20   36   37
CONECT   20   38   39
END

HMDB0256649
     RDKit          3D
10-Methyl-11-hydroxyaporphine
 39 42  0  0  0  0  0  0  0  0999 V2000
    5.0526   -0.4413   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.7102    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616   -1.8762    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594   -2.1309    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.1704    0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    0.0163    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6919    0.2617   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    1.3875   -0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    0.9428   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    2.1692   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186    3.0901   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    2.7686   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    1.5345   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    0.6014   -0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.7818    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3976   -1.3475    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194   -1.0238    0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.8636   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4570    0.1617    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232    1.1506   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4520    0.3419    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043   -0.1602   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.3471    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -2.6212    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -3.0273    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114    1.5823   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6670    2.4901   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600    4.0525   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    3.4645   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -1.3973   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349   -0.7657    2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -2.4224    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4411   -1.4749   -0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -1.9311   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -2.8931    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -0.1320    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    0.6713    1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    0.7617   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    2.0693    0.0770 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
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7  2  1  0
 14  9  1  0
 16  5  1  0
 20 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  4 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 15 30  1  0
 16 31  1  0
 16 32  1  0
 18 33  1  0
 18 34  1  0
 18 35  1  0
 19 36  1  0
 19 37  1  0
 20 38  1  0
 20 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-HMAPP	MeSH
11-Hydroxy-10-methylaporphine	MeSH
PM 1000 Hydrochloride	MeSH
PM 1000, (S)-Isomer	MeSH

Chemical Formula

C₁₈H₁₉NO

Average Molecular Weight

265.356

Monoisotopic Molecular Weight

265.146664236

IUPAC Name

4,10-dimethyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-3-ol

Traditional Name

4,10-dimethyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2(7),3,5,13,15-hexaen-3-ol

CAS Registry Number

Not Available

SMILES

CN1CCC2=CC=CC3=C2C1CC1=C3C(O)=C(C)C=C1

InChI Identifier

InChI=1S/C18H19NO/c1-11-6-7-13-10-15-16-12(8-9-19(15)2)4-3-5-14(16)17(13)18(11)20/h3-7,15,20H,8-10H2,1-2H3

InChI Key

YGOZTDLAUVOPMF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
1-naphthol
Naphthalene
Quinoline
Tetrahydroisoquinoline
1-hydroxy-4-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	3.11	ALOGPS
logP	3.91	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.05	ChemAxon
pKa (Strongest Basic)	7.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	83.05 m³·mol⁻¹	ChemAxon
Polarizability	30.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	168.123	30932474
DeepCCS	[M-H]-	165.766	30932474
DeepCCS	[M-2H]-	198.652	30932474
DeepCCS	[M+Na]+	174.217	30932474
AllCCS	[M+H]+	164.9	32859911
AllCCS	[M+H-H2O]+	161.5	32859911
AllCCS	[M+NH4]+	168.1	32859911
AllCCS	[M+Na]+	169.0	32859911
AllCCS	[M-H]-	167.5	32859911
AllCCS	[M+Na-2H]-	166.8	32859911
AllCCS	[M+HCOO]-	166.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
10-Methyl-11-hydroxyaporphine	CN1CCC2=CC=CC3=C2C1CC1=C3C(O)=C(C)C=C1	3361.2	Standard polar	33892256
10-Methyl-11-hydroxyaporphine	CN1CCC2=CC=CC3=C2C1CC1=C3C(O)=C(C)C=C1	2306.8	Standard non polar	33892256
10-Methyl-11-hydroxyaporphine	CN1CCC2=CC=CC3=C2C1CC1=C3C(O)=C(C)C=C1	2510.9	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 - 10-Methyl-11-hydroxyaporphine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gw0-0290000000-d3119ee6fb26d0715fd0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Methyl-11-hydroxyaporphine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Methyl-11-hydroxyaporphine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 10-Methyl-11-hydroxyaporphine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14360399

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13994416

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 10-Methyl-11-hydroxyaporphine (HMDB0256649)

MOL for HMDB0256649 (10-Methyl-11-hydroxyaporphine)

3D MOL for HMDB0256649 (10-Methyl-11-hydroxyaporphine)

3D SDF for HMDB0256649 (10-Methyl-11-hydroxyaporphine)

3D-SDF for HMDB0256649 (10-Methyl-11-hydroxyaporphine)

PDB for HMDB0256649 (10-Methyl-11-hydroxyaporphine)

3D PDB for HMDB0256649 (10-Methyl-11-hydroxyaporphine)

SMILES for HMDB0256649 (10-Methyl-11-hydroxyaporphine)

INCHI for HMDB0256649 (10-Methyl-11-hydroxyaporphine)

Structure for HMDB0256649 (10-Methyl-11-hydroxyaporphine)

3D Structure for HMDB0256649 (10-Methyl-11-hydroxyaporphine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra