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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:35:57 UTC

Update Date

2021-09-26 23:07:10 UTC

HMDB ID

HMDB0253749

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate

Description

JZL184, also known as JZL 184, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review a significant number of articles have been published on JZL184. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrophenyl 4-[bis(2h-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate 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


  Mrv1533004241520492D          

 38 43  0  0  0  0            999 V2000
    2.7845   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    3.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    3.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5470   -4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3095   -3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3095   -6.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280   -5.7323    0.0000 O   0  5  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
  1  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 19 25  1  0  0  0  0
  7 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  CHG  2  36   1  38  -1
M  END

HMDB0253749
     RDKit          3D
4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-car...
 62 67  0  0  0  0  0  0  0  0999 V2000
    3.9593    0.3559   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.2475   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2552   -0.5698    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -0.6935    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393   -1.6561   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509   -1.7855   -0.3937 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.0721   -2.6274   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892   -0.9746    0.3305 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2763   -2.4609   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -2.3099   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -0.0352   -0.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    0.9238   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    1.4534   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    0.3003   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    0.5586    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5785   -0.9413    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4973   -2.8837    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -2.6018   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -1.4727   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -3.5922   -1.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -4.6770   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8092    1.7671    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.7490   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174    2.8399   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    3.9756   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    3.9922    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    2.8845    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    5.2474    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    6.1320    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    5.2235   -0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -0.9917   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -0.7020    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715    0.1914    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328   -0.0820    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911   -3.2195   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -2.9229   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.4233   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    1.7679   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    1.6684    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    2.3141   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0233    1.0797    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -0.2790    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911   -2.2399    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.2981   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -5.2210   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7294    0.8694   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0439   -1.5154   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -1.6781    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -0.0738    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 16 37  1  0
 37 38  1  0
 12  4  1  0
 38 13  1  0
 24 19  1  0
 33 28  1  0
 27 22  1  0
 36 31  1  0
  5 39  1  0
  6 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  1  0
 33 56  1  0
 35 57  1  0
 35 58  1  0
 37 59  1  0
 37 60  1  0
 38 61  1  0
 38 62  1  0
M  CHG  2   8   1  10  -1
M  END


  Mrv1533004241520492D          

 38 43  0  0  0  0            999 V2000
    2.7845   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -1.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0220    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2770    3.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7 26  1  0  0  0  0
  3 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  CHG  2  36   1  38  -1
M  END
> <DATABASE_ID>
HMDB0253749

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C1CCN(CC1)C(=O)OC1=CC=C(C=C1)[N+]([O-])=O)(C1=CC2=C(OCO2)C=C1)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2

> <INCHI_KEY>
SEGYOKHGGFKMCX-UHFFFAOYSA-N

> <FORMULA>
C27H24N2O9

> <MOLECULAR_WEIGHT>
520.494

> <EXACT_MASS>
520.148180361

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.27983389810835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.9531872669999997

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12466084799227

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6190733450881813

> <JCHEM_POLAR_SURFACE_AREA>
129.83

> <JCHEM_REFRACTIVITY>
131.04310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253749
     RDKit          3D
4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-car...
 62 67  0  0  0  0  0  0  0  0999 V2000
    3.9593    0.3559   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.2475   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.1500    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -1.3596   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -0.5698    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -0.6935    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393   -1.6561   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509   -1.7855   -0.3937 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.0721   -2.6274   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892   -0.9746    0.3305 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2763   -2.4609   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -2.3099   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -0.0352   -0.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    0.9238   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    1.4534   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    0.3003   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    0.5586    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.7152    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -0.6555    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.9413    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810   -2.0621    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -2.8837    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -2.6018   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -1.4727   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -3.5922   -1.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -4.6770   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358   -4.0622    0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    1.7671    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.7490   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174    2.8399   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    3.9756   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    3.9922    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    2.8845    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    5.2474    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    6.1320    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    5.2235   -0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -0.9917   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -0.7020    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715    0.1914    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328   -0.0820    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911   -3.2195   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -2.9229   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.4233   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    1.7679   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    1.6684    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    2.3141   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    0.2925   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    1.0797    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -0.2790    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911   -2.2399    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.2981   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -5.2210   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -5.3245   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    0.8694   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    2.8281   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    3.0043    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    6.5213   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    6.9208    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -1.6336    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -1.5154   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -1.6781    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -0.0738    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 16 37  1  0
 37 38  1  0
 12  4  1  0
 38 13  1  0
 24 19  1  0
 33 28  1  0
 27 22  1  0
 36 31  1  0
  5 39  1  0
  6 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  1  0
 33 56  1  0
 35 57  1  0
 35 58  1  0
 37 59  1  0
 37 60  1  0
 38 61  1  0
 38 62  1  0
M  CHG  2   8   1  10  -1
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.198  -1.365   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.428  -2.698   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.888  -2.698   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.118  -1.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.888  -0.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.428  -0.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.968   2.637   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.198   3.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.968   5.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.508   5.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.278   3.970   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.508   2.637   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.984   6.768   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.738   7.674   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.492   6.768   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.531   0.533   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.118  -4.032   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.578  -4.032   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.888  -5.366   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.118  -6.699   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.888  -8.033   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.118  -9.367   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.578  -9.367   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.192  -8.033   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.578  -6.699   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -0.192 -10.700   0.000  0.00  0.00           N+1
HETATM   37  O   UNK     0       0.578 -12.034   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.732 -10.700   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   17   26                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10                                                       
CONECT   17    7   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19                                                       
CONECT   26    7                                                            
CONECT   27    3   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

COMPND    HMDB0253749
HETATM    1  O1  UNL     1       3.959   0.356  -1.485  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.296  -0.248  -0.606  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.012  -1.150   0.175  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.360  -1.360  -0.012  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.255  -0.570   0.690  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.620  -0.694   0.580  1.00  0.00           C  
HETATM    7  C5  UNL     1       8.139  -1.656  -0.277  1.00  0.00           C  
HETATM    8  N1  UNL     1       9.551  -1.785  -0.394  1.00  0.00           N1+
HETATM    9  O3  UNL     1      10.072  -2.627  -1.148  1.00  0.00           O  
HETATM   10  O4  UNL     1      10.389  -0.975   0.330  1.00  0.00           O1-
HETATM   11  C6  UNL     1       7.276  -2.461  -0.993  1.00  0.00           C  
HETATM   12  C7  UNL     1       5.906  -2.310  -0.858  1.00  0.00           C  
HETATM   13  N2  UNL     1       1.905  -0.035  -0.407  1.00  0.00           N  
HETATM   14  C8  UNL     1       1.231   0.924  -1.263  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.057   1.453  -0.427  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.942   0.300  -0.376  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.030   0.559   0.613  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.397   0.715   1.857  1.00  0.00           O  
HETATM   19  C12 UNL     1      -2.898  -0.656   0.713  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.579  -0.941   1.888  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.381  -2.062   1.956  1.00  0.00           C  
HETATM   22  C15 UNL     1      -4.497  -2.884   0.859  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.830  -2.602  -0.289  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.013  -1.473  -0.380  1.00  0.00           C  
HETATM   25  O6  UNL     1      -4.134  -3.592  -1.214  1.00  0.00           O  
HETATM   26  C18 UNL     1      -4.700  -4.677  -0.483  1.00  0.00           C  
HETATM   27  O7  UNL     1      -5.236  -4.062   0.674  1.00  0.00           O  
HETATM   28  C19 UNL     1      -2.809   1.767   0.326  1.00  0.00           C  
HETATM   29  C20 UNL     1      -3.642   1.749  -0.773  1.00  0.00           C  
HETATM   30  C21 UNL     1      -4.417   2.840  -1.135  1.00  0.00           C  
HETATM   31  C22 UNL     1      -4.338   3.976  -0.355  1.00  0.00           C  
HETATM   32  C23 UNL     1      -3.509   3.992   0.739  1.00  0.00           C  
HETATM   33  C24 UNL     1      -2.732   2.884   1.094  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.639   5.247   1.316  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.182   6.132   0.339  1.00  0.00           C  
HETATM   36  O9  UNL     1      -4.973   5.223  -0.440  1.00  0.00           O  
HETATM   37  C26 UNL     1      -0.253  -0.992  -0.030  1.00  0.00           C  
HETATM   38  C27 UNL     1       1.123  -0.702   0.584  1.00  0.00           C  
HETATM   39  H1  UNL     1       5.871   0.191   1.366  1.00  0.00           H  
HETATM   40  H2  UNL     1       8.333  -0.082   1.125  1.00  0.00           H  
HETATM   41  H3  UNL     1       7.691  -3.220  -1.669  1.00  0.00           H  
HETATM   42  H4  UNL     1       5.220  -2.923  -1.404  1.00  0.00           H  
HETATM   43  H5  UNL     1       0.853   0.423  -2.171  1.00  0.00           H  
HETATM   44  H6  UNL     1       1.901   1.768  -1.439  1.00  0.00           H  
HETATM   45  H7  UNL     1       0.473   1.668   0.571  1.00  0.00           H  
HETATM   46  H8  UNL     1      -0.373   2.314  -0.941  1.00  0.00           H  
HETATM   47  H9  UNL     1      -1.391   0.293  -1.398  1.00  0.00           H  
HETATM   48  H10 UNL     1      -2.023   1.080   2.493  1.00  0.00           H  
HETATM   49  H11 UNL     1      -3.467  -0.279   2.727  1.00  0.00           H  
HETATM   50  H12 UNL     1      -4.891  -2.240   2.895  1.00  0.00           H  
HETATM   51  H13 UNL     1      -2.499  -1.298  -1.335  1.00  0.00           H  
HETATM   52  H14 UNL     1      -5.450  -5.221  -1.078  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.872  -5.325  -0.139  1.00  0.00           H  
HETATM   54  H16 UNL     1      -3.729   0.869  -1.412  1.00  0.00           H  
HETATM   55  H17 UNL     1      -5.075   2.828  -2.001  1.00  0.00           H  
HETATM   56  H18 UNL     1      -2.117   3.004   1.963  1.00  0.00           H  
HETATM   57  H19 UNL     1      -3.332   6.521  -0.246  1.00  0.00           H  
HETATM   58  H20 UNL     1      -4.801   6.921   0.781  1.00  0.00           H  
HETATM   59  H21 UNL     1      -0.821  -1.634   0.675  1.00  0.00           H  
HETATM   60  H22 UNL     1      -0.044  -1.515  -1.002  1.00  0.00           H  
HETATM   61  H23 UNL     1       1.522  -1.678   0.892  1.00  0.00           H  
HETATM   62  H24 UNL     1       1.001  -0.074   1.499  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4
CONECT    4    5    5   12
CONECT    5    6   39
CONECT    6    7    7   40
CONECT    7    8   11
CONECT    8    9    9   10
CONECT   11   12   12   41
CONECT   12   42
CONECT   13   14   38
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   37   47
CONECT   17   18   19   28
CONECT   18   48
CONECT   19   20   20   24
CONECT   20   21   49
CONECT   21   22   22   50
CONECT   22   23   27
CONECT   23   24   24   25
CONECT   24   51
CONECT   25   26
CONECT   26   27   52   53
CONECT   28   29   29   33
CONECT   29   30   54
CONECT   30   31   31   55
CONECT   31   32   36
CONECT   32   33   33   34
CONECT   33   56
CONECT   34   35
CONECT   35   36   57   58
CONECT   37   38   59   60
CONECT   38   61   62
END

HMDB0253749
     RDKit          3D
4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-car...
 62 67  0  0  0  0  0  0  0  0999 V2000
    3.9593    0.3559   -1.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2955   -0.2475   -0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -1.1500    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604   -1.3596   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2552   -0.5698    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -0.6935    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393   -1.6561   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509   -1.7855   -0.3937 N   0  0  0  0  0  4  0  0  0  0  0  0
   10.0721   -2.6274   -1.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892   -0.9746    0.3305 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2763   -2.4609   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9059   -2.3099   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055   -0.0352   -0.4070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2311    0.9238   -1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566    1.4534   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    0.3003   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    0.5586    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.7152    1.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977   -0.6555    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.9413    1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810   -2.0621    1.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4973   -2.8837    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305   -2.6018   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -1.4727   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -3.5922   -1.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6995   -4.6770   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358   -4.0622    0.6742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    1.7671    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.7490   -0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4174    2.8399   -1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    3.9756   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085    3.9922    0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    2.8845    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391    5.2474    1.3163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1824    6.1320    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9732    5.2235   -0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2533   -0.9917   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234   -0.7020    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715    0.1914    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328   -0.0820    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6911   -3.2195   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197   -2.9229   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    0.4233   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005    1.7679   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    1.6684    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727    2.3141   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    0.2925   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    1.0797    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675   -0.2790    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911   -2.2399    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4993   -1.2981   -1.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -5.2210   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8718   -5.3245   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    0.8694   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    2.8281   -2.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    3.0043    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3320    6.5213   -0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005    6.9208    0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -1.6336    0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -1.5154   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -1.6781    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0008   -0.0738    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 17 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 16 37  1  0
 37 38  1  0
 12  4  1  0
 38 13  1  0
 24 19  1  0
 33 28  1  0
 27 22  1  0
 36 31  1  0
  5 39  1  0
  6 40  1  0
 11 41  1  0
 12 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 18 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
 29 54  1  0
 30 55  1  0
 33 56  1  0
 35 57  1  0
 35 58  1  0
 37 59  1  0
 37 60  1  0
 38 61  1  0
 38 62  1  0
M  CHG  2   8   1  10  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
JZL 184	MeSH
JZL-184	MeSH
4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylic acid	Generator

Chemical Formula

C₂₇H₂₄N₂O₉

Average Molecular Weight

520.494

Monoisotopic Molecular Weight

520.148180361

IUPAC Name

4-nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate

Traditional Name

4-nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate

CAS Registry Number

Not Available

SMILES

OC(C1CCN(CC1)C(=O)OC1=CC=C(C=C1)[N+]([O-])=O)(C1=CC2=C(OCO2)C=C1)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C27H24N2O9/c30-26(38-21-5-3-20(4-6-21)29(32)33)28-11-9-17(10-12-28)27(31,18-1-7-22-24(13-18)36-15-34-22)19-2-8-23-25(14-19)37-16-35-23/h1-8,13-14,17,31H,9-12,15-16H2

InChI Key

SEGYOKHGGFKMCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Nitrobenzene
Piperidinecarboxylic acid
Phenoxy compound
Nitroaromatic compound
Monocyclic benzene moiety
Piperidine
Benzenoid
Tertiary alcohol
Carbamic acid ester
C-nitro compound
Carbonic acid derivative
Organic nitro compound
Acetal
Organic oxoazanium
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Aromatic alcohol
Organic zwitterion
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	3.42	ALOGPS
logP	3.95	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.12	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	129.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.04 m³·mol⁻¹	ChemAxon
Polarizability	52.28 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	195.915	30932474
DeepCCS	[M-H]-	194.09	30932474
DeepCCS	[M-2H]-	227.331	30932474
DeepCCS	[M+Na]+	201.563	30932474
AllCCS	[M+H]+	218.0	32859911
AllCCS	[M+H-H2O]+	216.2	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	220.1	32859911
AllCCS	[M-H]-	212.0	32859911
AllCCS	[M+Na-2H]-	212.5	32859911
AllCCS	[M+HCOO]-	213.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate	OC(C1CCN(CC1)C(=O)OC1=CC=C(C=C1)[N+]([O-])=O)(C1=CC2=C(OCO2)C=C1)C1=CC2=C(OCO2)C=C1	5257.1	Standard polar	33892256
4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate	OC(C1CCN(CC1)C(=O)OC1=CC=C(C=C1)[N+]([O-])=O)(C1=CC2=C(OCO2)C=C1)C1=CC2=C(OCO2)C=C1	4167.3	Standard non polar	33892256
4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate	OC(C1CCN(CC1)C(=O)OC1=CC=C(C=C1)[N+]([O-])=O)(C1=CC2=C(OCO2)C=C1)C1=CC2=C(OCO2)C=C1	4531.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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

21467840

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

JZL184

METLIN ID

Not Available

PubChem Compound

25021165

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 4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate (HMDB0253749)

MOL for HMDB0253749 (4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate)

3D MOL for HMDB0253749 (4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate)

3D SDF for HMDB0253749 (4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate)

3D-SDF for HMDB0253749 (4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate)

PDB for HMDB0253749 (4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate)

3D PDB for HMDB0253749 (4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate)

SMILES for HMDB0253749 (4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate)

INCHI for HMDB0253749 (4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate)

Structure for HMDB0253749 (4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate)

3D Structure for HMDB0253749 (4-Nitrophenyl 4-[bis(2H-1,3-benzodioxol-5-yl)(hydroxy)methyl]piperidine-1-carboxylate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra