Hmdb loader

Showing metabocard for Quinupramine (HMDB0257058)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:43:08 UTC
Update Date2021-09-26 23:13:11 UTC
HMDB IDHMDB0257058
Secondary Accession NumbersNone
Metabolite Identification
Common NameQuinupramine
DescriptionQuinupramine belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on Quinupramine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Quinupramine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Quinupramine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257058 (Quinupramine)


  Mrv1652306031609502D          

 23 27  0  0  0  0            999 V2000
    6.1696    1.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    2.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    4.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    3.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    4.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    2.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.6911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    3.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16  9  1  0  0  0  0
 17  6  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  2  0  0  0  0
 19 16  1  0  0  0  0
 20  8  2  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257058 (Quinupramine)

HMDB0257058
     RDKit          3D
Quinupramine
 47 51  0  0  0  0  0  0  0  0999 V2000
   -2.0455    3.8403    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    3.6469    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    2.3755    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.3630    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    1.5087   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    2.8132   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    0.6262   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -0.8117   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -1.5192   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -2.7924   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -3.5837    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -3.1960    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.9478    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -1.1810    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.1052    0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    0.1204    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.2780    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    0.8900   -0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.3991   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645   -0.6456   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -1.0152    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -1.2555    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.0305    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    4.8535   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    4.4370    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    2.0775    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    3.0153   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    1.0265   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.8475   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -0.9999   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -1.3262   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -3.0864   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -4.5794    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -3.8257    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -1.5336    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    0.0971    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    1.8793    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.8674   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    1.2681   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.0215   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -1.5327   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -0.2908   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -1.9599    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -1.5407    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -2.0648    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -0.1923    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    0.5356    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6  1  1  0
 14  9  1  0
 21 16  1  0
 15  4  1  0
 23 18  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  END
Download

3D SDF for HMDB0257058 (Quinupramine)


  Mrv1652306031609502D          

 23 27  0  0  0  0            999 V2000
    6.1696    1.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812    1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6379    5.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764    2.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    4.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9869    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7484    3.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    3.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    4.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    2.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    1.6911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784    3.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  5  2  0  0  0  0
 16  9  1  0  0  0  0
 17  6  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  2  0  0  0  0
 19 16  1  0  0  0  0
 20  8  2  0  0  0  0
 20 17  1  0  0  0  0
 21 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257058

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CN2CCC1C(C2)N1C2=CC=CC=C2CCC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2

> <INCHI_KEY>
JCBQCKFFSPGEDY-UHFFFAOYSA-N

> <FORMULA>
C21H24N2

> <MOLECULAR_WEIGHT>
304.437

> <EXACT_MASS>
304.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0317605442023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.575613535333334

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.714003803553037

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.69139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0257058 (Quinupramine)

HMDB0257058
     RDKit          3D
Quinupramine
 47 51  0  0  0  0  0  0  0  0999 V2000
   -2.0455    3.8403    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    3.6469    0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    2.3755    1.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314    1.3630    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0326    1.5087   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    2.8132   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7749    0.6262   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162   -0.8117   -1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054   -1.5192   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658   -2.7924   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -3.5837    0.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660   -3.1960    1.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.9478    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483   -1.1810    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.1052    0.6026 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    0.1204    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.2780    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    0.8900   -0.2706 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.3991   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645   -0.6456   -1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721   -1.0152    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -1.2555    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578    0.0305    0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    4.8535   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    4.4370    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160    2.0775    1.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202    3.0153   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    1.0265   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.8475   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -0.9999   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -1.3262   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -3.0864   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975   -4.5794    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383   -3.8257    2.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820   -1.5336    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    0.0971    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3346    1.8793    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    1.8674   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    1.2681   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -0.0215   -2.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -1.5327   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -0.2908   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -1.9599    0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -1.5407    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -2.0648    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852   -0.1923    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287    0.5356    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  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
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  6  1  1  0
 14  9  1  0
 21 16  1  0
 15  4  1  0
 23 18  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 16 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  END
Download

PDB for HMDB0257058 (Quinupramine)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      11.517   3.274   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.186  10.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.045   2.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.057   9.728   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.859   4.776   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.657  10.321   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.916   3.868   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.400   8.226   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.293   7.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.523   8.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.985   5.467   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.576   5.210   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.985   3.927   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.576   4.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.653   3.927   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.730   5.823   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.000   8.820   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.319   6.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.259   5.369   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.871   7.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.653   5.467   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.319   3.157   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       7.986   6.237   0.000  0.00  0.00           N+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   16                                                       
CONECT    6    2   17                                                       
CONECT    7    3   19                                                       
CONECT    8    4   20                                                       
CONECT    9   10   16                                                       
CONECT   10    9   17                                                       
CONECT   11   13   18                                                       
CONECT   12   14   18                                                       
CONECT   13   11   22                                                       
CONECT   14   12   22                                                       
CONECT   15   21   22                                                       
CONECT   16    5    9   19                                                  
CONECT   17    6   10   20                                                  
CONECT   18   11   12   21                                                  
CONECT   19    7   16   23                                                  
CONECT   20    8   17   23                                                  
CONECT   21   15   18   23                                                  
CONECT   22   13   14   15                                                  
CONECT   23   19   20   21                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END
Download

3D PDB for HMDB0257058 (Quinupramine)

COMPND    HMDB0257058
HETATM    1  C1  UNL     1      -2.045   3.840   0.036  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.040   3.647   0.962  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.533   2.375   1.093  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.031   1.363   0.315  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.033   1.509  -0.617  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.528   2.813  -0.727  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.775   0.626  -1.516  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.516  -0.812  -1.531  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.005  -1.519  -0.361  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.566  -2.792  -0.186  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.136  -3.584   0.857  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.166  -3.196   1.764  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.604  -1.948   1.608  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.048  -1.181   0.566  1.00  0.00           C  
HETATM   15  N1  UNL     1      -0.366   0.105   0.603  1.00  0.00           N  
HETATM   16  C15 UNL     1       0.989   0.120   0.964  1.00  0.00           C  
HETATM   17  C16 UNL     1       1.813   1.278   0.438  1.00  0.00           C  
HETATM   18  N2  UNL     1       3.060   0.890  -0.271  1.00  0.00           N  
HETATM   19  C17 UNL     1       2.708   0.399  -1.562  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.664  -0.646  -1.306  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.672  -1.015   0.196  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.087  -1.256   0.694  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.858   0.030   0.536  1.00  0.00           C  
HETATM   24  H1  UNL     1      -2.431   4.854  -0.052  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.641   4.437   1.578  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.216   2.078   1.803  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.320   3.015  -1.442  1.00  0.00           H  
HETATM   28  H5  UNL     1      -2.554   1.027  -2.565  1.00  0.00           H  
HETATM   29  H6  UNL     1      -3.889   0.847  -1.326  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.734  -1.000  -2.346  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.423  -1.326  -1.953  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.322  -3.086  -0.899  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.598  -4.579   0.966  1.00  0.00           H  
HETATM   34  H11 UNL     1      -0.838  -3.826   2.575  1.00  0.00           H  
HETATM   35  H12 UNL     1       0.182  -1.534   2.258  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.252   0.097   2.032  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.335   1.879   1.241  1.00  0.00           H  
HETATM   38  H15 UNL     1       1.296   1.867  -0.314  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.311   1.268  -2.152  1.00  0.00           H  
HETATM   40  H17 UNL     1       3.620  -0.022  -2.031  1.00  0.00           H  
HETATM   41  H18 UNL     1       1.927  -1.533  -1.913  1.00  0.00           H  
HETATM   42  H19 UNL     1       0.633  -0.291  -1.500  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.204  -1.960   0.172  1.00  0.00           H  
HETATM   44  H21 UNL     1       3.012  -1.541   1.742  1.00  0.00           H  
HETATM   45  H22 UNL     1       3.491  -2.065   0.054  1.00  0.00           H  
HETATM   46  H23 UNL     1       4.785  -0.192   0.012  1.00  0.00           H  
HETATM   47  H24 UNL     1       4.029   0.536   1.507  1.00  0.00           H  
CONECT    1    2    2    6   24
CONECT    2    3   25
CONECT    3    4    4   26
CONECT    4    5   15
CONECT    5    6    6    7
CONECT    6   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   10   14
CONECT   10   11   32
CONECT   11   12   12   33
CONECT   12   13   34
CONECT   13   14   14   35
CONECT   14   15
CONECT   15   16
CONECT   16   17   21   36
CONECT   17   18   37   38
CONECT   18   19   23
CONECT   19   20   39   40
CONECT   20   21   41   42
CONECT   21   22   43
CONECT   22   23   44   45
CONECT   23   46   47
END
Download

SMILES for HMDB0257058 (Quinupramine)

C1CN2CCC1C(C2)N1C2=CC=CC=C2CCC2=CC=CC=C12
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INCHI for HMDB0257058 (Quinupramine)

InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Quinupramine, L-(+)-tartrateMeSH
Quinupramine monohydrochlorideMeSH
Chemical FormulaC21H24N2
Average Molecular Weight304.437
Monoisotopic Molecular Weight304.193948781
IUPAC Name2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene
Traditional Name2-{1-azabicyclo[2.2.2]octan-3-yl}-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaene
CAS Registry NumberNot Available
SMILES
C1CN2CCC1C(C2)N1C2=CC=CC=C2CCC2=CC=CC=C12
InChI Identifier
InChI=1S/C21H24N2/c1-3-7-19-16(5-1)9-10-17-6-2-4-8-20(17)23(19)21-15-22-13-11-18(21)12-14-22/h1-8,18,21H,9-15H2
InChI KeyJCBQCKFFSPGEDY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassDibenzazepines
Direct ParentDibenzazepines
Alternative Parents
Substituents
  • Dibenzazepine
  • Alkyldiarylamine
  • Tertiary aliphatic/aromatic amine
  • Quinuclidine
  • Azepine
  • 3-aminopiperidine
  • Benzenoid
  • Piperidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Hydrocarbon derivative
  • Amine
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.49ALOGPS
logP4.58ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)8.71ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity95.69 m³·mol⁻¹ChemAxon
Polarizability35.03 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-201.33630932474
DeepCCS[M+Na]+176.90130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
QuinupramineC1CN2CCC1C(C2)N1C2=CC=CC=C2CCC2=CC=CC=C123688.3Standard polar33892256
QuinupramineC1CN2CCC1C(C2)N1C2=CC=CC=C2CCC2=CC=CC=C122579.6Standard non polar33892256
QuinupramineC1CN2CCC1C(C2)N1C2=CC=CC=C2CCC2=CC=CC=C122636.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Quinupramine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-1920000000-76c0670147645e18adfb2017-09-07Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Quinupramine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupramine 10V, Positive-QTOFsplash10-0a4i-0309000000-32444e08fc9b8ff6731f2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupramine 20V, Positive-QTOFsplash10-03di-0901000000-4a6bce81135be97af9a02017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupramine 40V, Positive-QTOFsplash10-03di-0900000000-331b1d39fb83ad34edb22017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupramine 10V, Negative-QTOFsplash10-0udi-0009000000-01913dc1f540607b6dbf2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupramine 20V, Negative-QTOFsplash10-0udi-0309000000-28f44808a4e860f268bf2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Quinupramine 40V, Negative-QTOFsplash10-0bvi-0930000000-2d1324dae24b6792480a2017-07-26Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13246
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID84098
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkQuinupramine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]