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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-08-30 21:40:37 UTC

Update Date

2021-09-26 22:48:57 UTC

HMDB ID

HMDB0242425

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

Description

AC1L9XJ3 belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond. AC1L9XJ3 is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). (1s,17r)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol 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

HMDB0242734
     RDKit          3D
Noribogaine
 46 50  0  0  0  0  0  0  0  0999 V2000
   -4.8699    0.5895   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -0.0700   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    0.5430   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    0.3509    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.0578    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    1.0343    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    1.0351    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.7458    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    1.7194   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    1.2389   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    1.8447   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.0738   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.2902    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -1.0835    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.8906    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.1219    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -0.4353    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -1.8010    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -2.0455   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -1.2585   -0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -1.3161    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    0.0283   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433    1.0156   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    1.4622   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.0890   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    0.1555   -2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -1.1624   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    1.6326   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    1.1638    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -0.5825    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    0.0926    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.0311    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    0.7452    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    2.0239   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    2.7627   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    2.9127   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    1.5564   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -1.4818   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -1.9503    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -1.9708    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -2.5563    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -3.1251   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -1.8486   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.0133    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -1.6762    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -0.0467   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22  3  1  0
 21  5  1  0
 22  7  1  0
 17  8  2  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
M  END


  Mrv1533004251512052D          

 22 26  0  0  0  0            999 V2000
   -1.5240    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547   -0.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0243    1.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8688    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491    0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710   -0.5993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9878    1.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    1.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7815   -0.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3575   -0.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    0.1830    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 15 21  1  0  0  0  0
  9 22  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242425

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1CC2CC3C1N(C2)CCC1=C3NC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3

> <INCHI_KEY>
RAUCDOKTMDOIPF-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O

> <MOLECULAR_WEIGHT>
296.414

> <EXACT_MASS>
296.188863401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.80395216752241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-7-ol

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
2.9956765876796987

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.85481347051053

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.657099870172225

> <JCHEM_PKA_STRONGEST_BASIC>
8.871987381348733

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
89.0902

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0242734
     RDKit          3D
Noribogaine
 46 50  0  0  0  0  0  0  0  0999 V2000
   -4.8699    0.5895   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -0.0700   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    0.5430   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    0.3509    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.0578    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    1.0343    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    1.0351    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.7458    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    1.7194   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    1.2389   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    1.8447   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.0738   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.2902    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -1.0835    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.8906    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.1219    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -0.4353    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -1.8010    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -2.0455   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -1.2585   -0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -1.3161    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    0.0283   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433    1.0156   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    1.4622   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.0890   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    0.1555   -2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -1.1624   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    1.6326   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    1.1638    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -0.5825    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    0.0926    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.0311    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    0.7452    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    2.0239   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    2.7627   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    2.9127   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    1.5564   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -1.4818   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -1.9503    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -1.9708    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -2.5563    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -3.1251   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -1.8486   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.0133    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -1.6762    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -0.0467   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22  3  1  0
 21  5  1  0
 22  7  1  0
 17  8  2  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -2.845   0.064   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.409  -0.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.209   0.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.045   2.013   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.622   1.838   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.733   2.933   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.947   1.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.398   0.391   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.999  -1.119   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.142  -2.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.666  -1.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.370  -0.352   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.572   0.964   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.577   2.131   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.997   1.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.390   2.191   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.655   1.313   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.527  -0.222   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.792  -1.100   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.134  -0.878   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.869   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.483   0.342   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   22                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   12   15                                                  
CONECT   22    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

COMPND    HMDB0242425
HETATM    1  C1  UNL     1      -3.965   0.795   1.753  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.747  -0.578   1.231  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.829  -0.665   0.057  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.285   0.104  -1.137  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.098   0.732  -1.828  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.960  -0.255  -2.022  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.572  -0.934  -0.743  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.854  -0.915  -0.448  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.641  -2.003  -0.547  1.00  0.00           N  
HETATM   10  C9  UNL     1       2.906  -1.680  -0.212  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.059  -2.438  -0.158  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.234  -1.818   0.229  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.235  -0.474   0.549  1.00  0.00           C  
HETATM   14  O1  UNL     1       6.444   0.087   0.929  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.080   0.272   0.492  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.898  -0.324   0.109  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.616   0.167  -0.036  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.202   1.587   0.218  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.069   1.624   1.014  1.00  0.00           C  
HETATM   20  N2  UNL     1      -1.216   1.146   0.345  1.00  0.00           N  
HETATM   21  C18 UNL     1      -1.565   1.798  -0.861  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.407  -0.272   0.363  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.421   0.717   2.776  1.00  0.00           H  
HETATM   24  H2  UNL     1      -3.029   1.339   1.875  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.661   1.381   1.114  1.00  0.00           H  
HETATM   26  H4  UNL     1      -4.697  -1.077   0.959  1.00  0.00           H  
HETATM   27  H5  UNL     1      -3.305  -1.192   2.049  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.805  -1.752  -0.251  1.00  0.00           H  
HETATM   29  H7  UNL     1      -3.897  -0.514  -1.834  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.955   0.949  -0.836  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.337   1.203  -2.780  1.00  0.00           H  
HETATM   32  H10 UNL     1      -0.078   0.368  -2.336  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.138  -0.965  -2.832  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.963  -1.984  -0.797  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.319  -2.961  -0.841  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.048  -3.479  -0.408  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.118  -2.438   0.262  1.00  0.00           H  
HETATM   38  H16 UNL     1       6.494   1.064   1.172  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.124   1.319   0.750  1.00  0.00           H  
HETATM   40  H18 UNL     1       1.170   2.114  -0.730  1.00  0.00           H  
HETATM   41  H19 UNL     1       1.999   2.059   0.837  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.243   2.662   1.363  1.00  0.00           H  
HETATM   43  H21 UNL     1       0.094   1.016   1.929  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.388   2.556  -0.707  1.00  0.00           H  
HETATM   45  H23 UNL     1      -0.766   2.318  -1.384  1.00  0.00           H  
HETATM   46  H24 UNL     1      -1.137  -0.660   1.352  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   22   28
CONECT    4    5   29   30
CONECT    5    6   21   31
CONECT    6    7   32   33
CONECT    7    8   22   34
CONECT    8    9   17   17
CONECT    9   10   35
CONECT   10   11   11   16
CONECT   11   12   36
CONECT   12   13   13   37
CONECT   13   14   15
CONECT   14   38
CONECT   15   16   16   39
CONECT   16   17
CONECT   17   18
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   21   22
CONECT   21   44   45
CONECT   22   46
END

HMDB0242734
     RDKit          3D
Noribogaine
 46 50  0  0  0  0  0  0  0  0999 V2000
   -4.8699    0.5895   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098   -0.0700   -1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    0.5430   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005    0.3509    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.0578    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    1.0343    1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    1.0351    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9831    0.7458    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    1.7194   -0.0516 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    1.2389   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3854    1.8447   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    1.0738   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   -0.2902    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -1.0835    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.8906    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -0.1219    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771   -0.4353    0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1485   -1.8010    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -2.0455   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -1.2585   -0.0617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -1.3161    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    0.0283   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433    1.0156   -2.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013    1.4622   -1.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.0890   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    0.1555   -2.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381   -1.1624   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    1.6326   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    1.1638    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -0.5825    0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    0.0926    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    2.0311    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    0.7452    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736    2.0239   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    2.7627   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    2.9127   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4832    1.5564   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9655   -1.4818   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1063   -1.9503    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -1.9708    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -2.5563    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586   -3.1251   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -1.8486   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238   -2.0133    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9212   -1.6762    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578   -0.0467   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22  3  1  0
 21  5  1  0
 22  7  1  0
 17  8  2  0
 16 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 22 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄N₂O

Average Molecular Weight

296.414

Monoisotopic Molecular Weight

296.188863401

IUPAC Name

17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-7-ol

Traditional Name

17-ethyl-3,13-diazapentacyclo[13.3.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]nonadeca-2(10),4,6,8-tetraen-7-ol

CAS Registry Number

Not Available

SMILES

CCC1CC2CC3C1N(C2)CCC1=C3NC2=CC=C(O)C=C12

InChI Identifier

InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3

InChI Key

RAUCDOKTMDOIPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ibogan-type alkaloids. These are indole alkaloids with a structure based on the ibogamine skeleton or a derivative thereof. Ibogamine is a pentacyclic heterocyclic compound consisting of an indole fused to an azepane-containing tricyclic moiety ring. Iboga alkaloids arise from the cyclization of a secodine-type precursor through the formation of a 16,21 bond.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ibogan-type alkaloids

Sub Class

Not Available

Direct Parent

Ibogan-type alkaloids

Alternative Parents

Substituents

Ibogan skeleton
Catharanthine skeleton
Hydroxyindole
Pyrroloazepine
3-alkylindole
Indole
Indole or derivatives
Azepine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	4.04	ALOGPS
logP	3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.66	ChemAxon
pKa (Strongest Basic)	8.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	39.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	89.09 m³·mol⁻¹	ChemAxon
Polarizability	34.8 Å³	ChemAxon
Number of Rings	5	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-2H]-	205.778	30932474
DeepCCS	[M+Na]+	181.343	30932474
AllCCS	[M+H]+	173.5	32859911
AllCCS	[M+H-H2O]+	170.4	32859911
AllCCS	[M+NH4]+	176.4	32859911
AllCCS	[M+Na]+	177.3	32859911
AllCCS	[M-H]-	176.6	32859911
AllCCS	[M+Na-2H]-	176.2	32859911
AllCCS	[M+HCOO]-	175.8	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C)=CC=C1[NH]4	2882.1	Semi standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C)=CC=C1[NH]4	2917.4	Standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C)=CC=C1[NH]4	3599.7	Standard polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TMS,isomer #2	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O)=CC=C1N4[Si](C)(C)C	2925.6	Semi standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TMS,isomer #2	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O)=CC=C1N4[Si](C)(C)C	2846.3	Standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TMS,isomer #2	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O)=CC=C1N4[Si](C)(C)C	3532.4	Standard polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,2TMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C)=CC=C1N4[Si](C)(C)C	2886.8	Semi standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,2TMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C)=CC=C1N4[Si](C)(C)C	2815.4	Standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,2TMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C)=CC=C1N4[Si](C)(C)C	3347.2	Standard polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TBDMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1[NH]4	3110.7	Semi standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TBDMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1[NH]4	3185.4	Standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TBDMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1[NH]4	3715.2	Standard polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TBDMS,isomer #2	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O)=CC=C1N4[Si](C)(C)C(C)(C)C	3101.3	Semi standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TBDMS,isomer #2	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O)=CC=C1N4[Si](C)(C)C(C)(C)C	3117.8	Standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,1TBDMS,isomer #2	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O)=CC=C1N4[Si](C)(C)C(C)(C)C	3621.6	Standard polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,2TBDMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N4[Si](C)(C)C(C)(C)C	3261.7	Semi standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,2TBDMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N4[Si](C)(C)C(C)(C)C	3318.5	Standard non polar	33892256
(1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol,2TBDMS,isomer #1	CCC1CC2CC3C4=C(CCN(C2)C13)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1N4[Si](C)(C)C(C)(C)C	3487.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1290000000-f4b5acd785b6c643f768	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol 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 - (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol 10V, Positive-QTOF	splash10-0002-0090000000-7a52ccd6b13581152274	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol 20V, Positive-QTOF	splash10-0002-0090000000-7a52ccd6b13581152274	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol 40V, Positive-QTOF	splash10-0400-0980000000-7591e714ad6a83186bf4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol 10V, Negative-QTOF	splash10-0002-0090000000-6097eef1edfc41faed9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol 20V, Negative-QTOF	splash10-0002-0090000000-6097eef1edfc41faed9b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol 40V, Negative-QTOF	splash10-00kf-0190000000-4198e3f8928f0e0784e6	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

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

457967

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 (1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol (HMDB0242425)

MOL for HMDB0242425 ((1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

3D MOL for HMDB0242425 ((1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

3D SDF for HMDB0242425 ((1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

3D-SDF for HMDB0242425 ((1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

PDB for HMDB0242425 ((1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

3D PDB for HMDB0242425 ((1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

SMILES for HMDB0242425 ((1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

INCHI for HMDB0242425 ((1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

Structure for HMDB0242425 ((1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

3D Structure for HMDB0242425 ((1S,17R)-17-Ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra