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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 00:12:31 UTC

Update Date

2021-09-26 22:48:56 UTC

HMDB ID

HMDB0242343

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol

Description

(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on (1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,9s,10r)-17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 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

HMDB0242343
     RDKit          3D
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec...
 50 54  0  0  0  0  0  0  0  0999 V2000
   -3.6283    3.8541    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    2.9267   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    3.1209   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    2.1888   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.0995   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    0.8907   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.8215    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -0.2323    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -0.7611    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.3893    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -2.5178   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -2.0586   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   -1.3498   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -2.2846    0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -0.7749   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.1481   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -0.0179   -0.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.6744   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    0.1989   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    0.8738    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403   -0.3696    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    0.2276    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.2148    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2917   -0.1283    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -1.2825    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1195   -0.4701    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.4860    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    1.1947    2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  7  2  1  0
 13  8  1  0
 21 19  1  0
 16  5  1  0
 23  8  1  0
  1 24  1  0
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 23 50  1  0
M  END


  Mrv1652308302102222D          

 23 27  0  0  0  0            999 V2000
    2.9366    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6216    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    1.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    0.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  4  9  1  0  0  0  0
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  5 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  7 21  1  0  0  0  0
 19 22  1  0  0  0  0
  4 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242343

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(CC3N(CC4CC4)CCC22CCCCC32O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO2/c22-16-6-5-15-11-18-20(23)8-2-1-7-19(20,17(15)12-16)9-10-21(18)13-14-3-4-14/h5-6,12,14,18,22-23H,1-4,7-11,13H2

> <INCHI_KEY>
STBZIDOIKQNFCQ-UHFFFAOYSA-N

> <FORMULA>
C20H27NO2

> <MOLECULAR_WEIGHT>
313.441

> <EXACT_MASS>
313.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.738246472684615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.5893707564204305

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.727503245688855

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.778757352915202

> <JCHEM_PKA_STRONGEST_BASIC>
10.560885637752925

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
91.32000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242343
     RDKit          3D
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec...
 50 54  0  0  0  0  0  0  0  0999 V2000
   -3.6283    3.8541    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    2.9267   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    3.1209   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    2.1888   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.0995   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    0.8907   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.8215    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -0.2323    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -0.7611    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.3893    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -2.5178   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4546   -1.3498   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -2.2846    0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -0.7749   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.1481   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -0.0179   -0.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.6744   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    0.1989   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    0.8738    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4365    0.2276    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0685   -0.4860    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    1.1947    2.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 22  1  0
 22 23  1  0
  7  2  1  0
 13  8  1  0
 21 19  1  0
 16  5  1  0
 23  8  1  0
  1 24  1  0
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  7 27  1  0
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 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
M  END

HEADER    PROTEIN                                 30-AUG-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-AUG-21         0                                  
HETATM    1  C   UNK     0       5.482   2.331   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.330   0.799   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.937  -0.053   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.675   1.062   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.524  -0.663   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.062  -0.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.096   0.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.021   2.091   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.827   2.594   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.230   3.229   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.342   3.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.307   1.910   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.383   0.372   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.010  -0.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.276   0.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.811   0.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.934   1.982   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.315   2.926   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.685   2.222   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.760   0.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.466  -0.151   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.979   3.056   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.225   1.581   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9   23                                             
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8    4   10   11                                             
CONECT   10    9    1                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   16   15                                                       
CONECT   18    8   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20    7                                                       
CONECT   22   19                                                            
CONECT   23    4                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

COMPND    HMDB0242343
HETATM    1  O1  UNL     1      -3.628   3.854   0.137  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.722   2.927  -0.403  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.241   3.121  -1.681  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.355   2.189  -2.178  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.963   1.099  -1.422  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.438   0.891  -0.129  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.320   1.821   0.356  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.021  -0.232   0.732  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.155  -0.761   1.563  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.264  -1.389   0.751  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.656  -2.518  -0.054  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.519  -2.059  -0.905  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.455  -1.350  -0.102  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.133  -2.285   0.746  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.588  -0.775  -0.976  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.003   0.148  -2.039  1.00  0.00           C  
HETATM   17  N1  UNL     1       1.617  -0.018  -0.333  1.00  0.00           N  
HETATM   18  C15 UNL     1       2.922  -0.674  -0.536  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.091   0.199  -0.274  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.463   0.874   0.960  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.240  -0.370   0.525  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.436   0.228   1.055  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.096   0.215   1.651  1.00  0.00           C  
HETATM   24  H1  UNL     1      -3.287   4.639   0.642  1.00  0.00           H  
HETATM   25  H2  UNL     1      -2.532   3.963  -2.292  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.952   2.327  -3.197  1.00  0.00           H  
HETATM   27  H4  UNL     1      -2.761   1.780   1.339  1.00  0.00           H  
HETATM   28  H5  UNL     1      -1.695  -1.509   2.261  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.599   0.012   2.214  1.00  0.00           H  
HETATM   30  H7  UNL     1      -3.989  -1.829   1.432  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.689  -0.638   0.089  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.426  -3.383   0.582  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.469  -2.876  -0.749  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.067  -2.937  -1.401  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.912  -1.352  -1.660  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.567  -2.841   1.214  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.076  -1.592  -1.545  1.00  0.00           H  
HETATM   38  H15 UNL     1      -0.462  -0.397  -2.866  1.00  0.00           H  
HETATM   39  H16 UNL     1       0.830   0.748  -2.454  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.989  -1.090  -1.561  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.885  -1.570   0.149  1.00  0.00           H  
HETATM   42  H19 UNL     1       4.479   0.686  -1.224  1.00  0.00           H  
HETATM   43  H20 UNL     1       4.972   1.883   0.833  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.059   0.768   1.960  1.00  0.00           H  
HETATM   45  H22 UNL     1       6.292  -0.128   0.242  1.00  0.00           H  
HETATM   46  H23 UNL     1       5.142  -1.282   1.110  1.00  0.00           H  
HETATM   47  H24 UNL     1       1.867   1.245   1.234  1.00  0.00           H  
HETATM   48  H25 UNL     1       2.120  -0.470   1.610  1.00  0.00           H  
HETATM   49  H26 UNL     1       0.068  -0.486   2.523  1.00  0.00           H  
HETATM   50  H27 UNL     1      -0.220   1.195   2.069  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3    3    7
CONECT    3    4   25
CONECT    4    5    5   26
CONECT    5    6   16
CONECT    6    7    7    8
CONECT    7   27
CONECT    8    9   13   23
CONECT    9   10   28   29
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   34   35
CONECT   13   14   15
CONECT   14   36
CONECT   15   16   17   37
CONECT   16   38   39
CONECT   17   18   22
CONECT   18   19   40   41
CONECT   19   20   21   42
CONECT   20   21   43   44
CONECT   21   45   46
CONECT   22   23   47   48
CONECT   23   49   50
END

HMDB0242343
     RDKit          3D
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadec...
 50 54  0  0  0  0  0  0  0  0999 V2000
   -3.6283    3.8541    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    2.9267   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    3.1209   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    2.1888   -2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    1.0995   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379    0.8907   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.8215    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0211   -0.2323    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -0.7611    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2644   -1.3893    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561   -2.5178   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -2.0586   -0.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546   -1.3498   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1326   -2.2846    0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -0.7749   -0.9759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.1481   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170   -0.0179   -0.3326 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -0.6744   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    0.1989   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    0.8738    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403   -0.3696    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365    0.2276    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956    0.2148    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    4.6388    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319    3.9634   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523    2.3266   -3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611    1.7799    1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6949   -1.5088    2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    0.0118    2.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -1.8287    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6886   -0.6381    0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -3.3830    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -2.8759   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -2.9374   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -1.3519   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666   -2.8411    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -1.5922   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.3968   -2.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    0.7480   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -1.0898   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -1.5697    0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    0.6862   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723    1.8826    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    0.7683    1.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917   -0.1283    0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -1.2825    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8666    1.2448    1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195   -0.4701    1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -0.4860    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    1.1947    2.0694 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
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17 22  1  0
 22 23  1  0
  7  2  1  0
 13  8  1  0
 21 19  1  0
 16  5  1  0
 23  8  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  7 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₇NO₂

Average Molecular Weight

313.441

Monoisotopic Molecular Weight

313.204179113

IUPAC Name

17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

Traditional Name

17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(CC3N(CC4CC4)CCC22CCCCC32O)C=C1

InChI Identifier

InChI=1S/C20H27NO2/c22-16-6-5-15-11-18-20(23)8-2-1-7-19(20,17(15)12-16)9-10-21(18)13-14-3-4-14/h5-6,12,14,18,22-23H,1-4,7-11,13H2

InChI Key

STBZIDOIKQNFCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Benzazocine
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Piperidine
Tertiary alcohol
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
1,2-aminoalcohol
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	3.22	ALOGPS
logP	2.59	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	9.78	ChemAxon
pKa (Strongest Basic)	10.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	43.7 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.32 m³·mol⁻¹	ChemAxon
Polarizability	35.74 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M-2H]-	205.624	30932474
DeepCCS	[M+Na]+	181.188	30932474
AllCCS	[M+H]+	178.2	32859911
AllCCS	[M+H-H2O]+	175.3	32859911
AllCCS	[M+NH4]+	180.9	32859911
AllCCS	[M+Na]+	181.7	32859911
AllCCS	[M-H]-	181.1	32859911
AllCCS	[M+Na-2H]-	180.9	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol	OC1=CC2=C(CC3N(CC4CC4)CCC22CCCCC32O)C=C1	3801.5	Standard polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol	OC1=CC2=C(CC3N(CC4CC4)CCC22CCCCC32O)C=C1	2724.2	Standard non polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol	OC1=CC2=C(CC3N(CC4CC4)CCC22CCCCC32O)C=C1	2780.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #2	C[Si](C)(C)OC12CCCCC13CCN(CC1CC1)C2CC1=CC=C(O)C=C13	2614.1	Semi standard non polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #2	C[Si](C)(C)OC12CCCCC13CCN(CC1CC1)C2CC1=CC=C(O)C=C13	2794.7	Standard non polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TMS,isomer #2	C[Si](C)(C)OC12CCCCC13CCN(CC1CC1)C2CC1=CC=C(O)C=C13	3309.9	Standard polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC4(CCCCC34O[Si](C)(C)C)C2=C1	2597.8	Semi standard non polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC4(CCCCC34O[Si](C)(C)C)C2=C1	2830.8	Standard non polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC4(CCCCC34O[Si](C)(C)C)C2=C1	3220.1	Standard polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12CCCCC13CCN(CC1CC1)C2CC1=CC=C(O)C=C13	2888.6	Semi standard non polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12CCCCC13CCN(CC1CC1)C2CC1=CC=C(O)C=C13	3066.7	Standard non polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC12CCCCC13CCN(CC1CC1)C2CC1=CC=C(O)C=C13	3446.6	Standard polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC4(CCCCC34O[Si](C)(C)C(C)(C)C)C2=C1	3073.8	Semi standard non polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC4(CCCCC34O[Si](C)(C)C(C)(C)C)C2=C1	3350.7	Standard non polar	33892256
(1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2CC3N(CC4CC4)CCC4(CCCCC34O[Si](C)(C)C(C)(C)C)C2=C1	3423.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-4090000000-c4ba285aeaa220591d11	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 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 - (1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 10V, Positive-QTOF	splash10-03di-0009000000-714d129b5f45503aa297	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 20V, Positive-QTOF	splash10-03dj-0089000000-a034b7c82a43a63f0f93	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 40V, Positive-QTOF	splash10-0btc-4192000000-e6bc27ac9bd2451b21d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 10V, Negative-QTOF	splash10-03di-0009000000-441cf677fd66d8f8b8dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 20V, Negative-QTOF	splash10-03di-0009000000-441cf677fd66d8f8b8dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol 40V, Negative-QTOF	splash10-08fr-0296000000-afc216da4802f43988ad	2021-10-12	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

10815386

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13080266

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 (1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol (HMDB0242343)

MOL for HMDB0242343 ((1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

3D MOL for HMDB0242343 ((1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

3D SDF for HMDB0242343 ((1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

3D-SDF for HMDB0242343 ((1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

PDB for HMDB0242343 ((1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

3D PDB for HMDB0242343 ((1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

SMILES for HMDB0242343 ((1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

INCHI for HMDB0242343 ((1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

Structure for HMDB0242343 ((1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

3D Structure for HMDB0242343 ((1R,9S,10R)-17-(Cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,10-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra