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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:18:56 UTC

Update Date

2021-09-26 23:09:09 UTC

HMDB ID

HMDB0254841

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Monatepil

Description

4-[4-(4-fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidic acid belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring. 4-[4-(4-fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Monatepil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Monatepil 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


  Mrv1572004221606192D          

 34 38  0  0  0  0            999 V2000
    5.0578    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    8.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    7.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    7.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    6.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    3.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    8.7328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    3.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    6.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8346    7.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    3.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.7380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21  6  2  0  0  0  0
 21 20  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23 13  2  0  0  0  0
 23 14  1  0  0  0  0
 24  7  2  0  0  0  0
 24 21  1  0  0  0  0
 25  8  2  0  0  0  0
 26  9  2  0  0  0  0
 26 25  1  0  0  0  0
 27 10  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29 22  1  0  0  0  0
 30 27  2  0  0  0  0
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 31 15  1  0  0  0  0
 31 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 32 19  1  0  0  0  0
 32 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34 20  1  0  0  0  0
 34 26  1  0  0  0  0
M  END

HMDB0254841
     RDKit          3D
Monatepil
 64 68  0  0  0  0  0  0  0  0999 V2000
   -0.5926   -0.4611    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.3651   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.4561   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.7680   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.9306   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    2.1116   -0.6284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    2.0059   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.0605   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    0.7556    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -0.0935    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -0.5559   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -1.3793   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -1.7721    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994   -2.5782    1.3344 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758   -1.3202    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -0.5018    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    1.2308    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    2.4231    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -0.1918   -0.5183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -0.0802    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.7822    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    1.7793    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027    2.6625    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    2.5818   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150    1.5801   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    0.7080   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398   -0.2916   -2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337   -1.9089   -1.6091 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3457   -1.3758   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3091    0.1024   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -0.2731   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320   -1.7443   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2 19  2  3
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 18  6  1  0
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 33 64  1  0
M  END


  Mrv1572004221606192D          

 34 38  0  0  0  0            999 V2000
    5.0578    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014    2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    1.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    4.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635    8.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5490    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5944    7.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    5.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1503    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9780    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    7.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7378    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924    8.7328    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8346    7.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    3.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.7380    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 23 14  1  0  0  0  0
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 28 24  1  0  0  0  0
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 31 15  1  0  0  0  0
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 32 23  1  0  0  0  0
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 34 20  1  0  0  0  0
 34 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254841

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCCN1CCN(CC1)C1=CC=C(F)C=C1)=NC1C2=CC=CC=C2CSC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)

> <INCHI_KEY>
WFNRNNUZFPVBSM-UHFFFAOYSA-N

> <FORMULA>
C28H30FN3OS

> <MOLECULAR_WEIGHT>
475.63

> <EXACT_MASS>
475.209361935

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.61381863829835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidic acid

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
3.7021158218206027

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.632701518288988

> <JCHEM_PKA_STRONGEST_BASIC>
8.394272001901955

> <JCHEM_POLAR_SURFACE_AREA>
39.07

> <JCHEM_REFRACTIVITY>
139.79079999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254841
     RDKit          3D
Monatepil
 64 68  0  0  0  0  0  0  0  0999 V2000
   -0.5926   -0.4611    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.3651   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.4561   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.7680   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.9306   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    2.1116   -0.6284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    2.0059   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.0605   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    0.7556    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -0.0935    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -0.5559   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -1.3793   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -1.7721    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994   -2.5782    1.3344 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758   -1.3202    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -0.5018    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    1.2308    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    2.4231    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -0.1918   -0.5183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -0.0802    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.7822    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    1.7793    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027    2.6625    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    2.5818   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150    1.5801   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    0.7080   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398   -0.2916   -2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337   -1.9089   -1.6091 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -2.2219    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -3.4604    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -3.8760    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -3.0831    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -1.8627    2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -1.4260    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    0.0089    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.5809   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.3758   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.6908   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.6930   -2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.0012   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    1.1328    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    1.7435   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    3.0329   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516    1.5180   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    0.1024   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -0.2731   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320   -1.7443   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -1.5954    3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167   -0.1391    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    1.6051    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    0.4184    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    3.2464    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    2.7641    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    0.3846    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    1.8644    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    3.4536    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3732    3.2960   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600    1.5319   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671   -0.0100   -3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.3430   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173   -4.0499   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -4.8547    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -3.4706    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -1.2387    2.6353 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
  9 17  1  0
 17 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 18  6  1  0
 34 20  1  0
 16 10  1  0
 26 21  1  0
 34 29  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       9.441   3.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.099   4.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.123   4.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.780   3.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.443   9.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.312   2.128   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.627   5.130   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.594   5.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.909   2.128   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.777   8.601   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.559  13.991   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.225  16.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.225  13.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.892  15.531   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.443  10.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.110  13.221   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.224  10.911   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.224  13.991   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.558  11.681   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.881   1.378   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.841   2.582   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.559  15.531   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.892  13.991   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.498   4.083   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.723   4.083   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.380   2.582   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.777   7.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.111   4.751   0.000  0.00  0.00           C+0
HETATM   29  F   UNK     0      -6.893  16.301   0.000  0.00  0.00           F+0
HETATM   30  N   UNK     0       5.111   6.291   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       1.110  11.681   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -1.558  13.221   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       2.443   6.291   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       4.341   1.378   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5   10   15                                                       
CONECT    6    1   21                                                       
CONECT    7    2   24                                                       
CONECT    8    3   25                                                       
CONECT    9    4   26                                                       
CONECT   10    5   27                                                       
CONECT   11   13   22                                                       
CONECT   12   14   22                                                       
CONECT   13   11   23                                                       
CONECT   14   12   23                                                       
CONECT   15    5   31                                                       
CONECT   16   18   31                                                       
CONECT   17   19   31                                                       
CONECT   18   16   32                                                       
CONECT   19   17   32                                                       
CONECT   20   21   34                                                       
CONECT   21    6   20   24                                                  
CONECT   22   11   12   29                                                  
CONECT   23   13   14   32                                                  
CONECT   24    7   21   28                                                  
CONECT   25    8   26   28                                                  
CONECT   26    9   25   34                                                  
CONECT   27   10   30   33                                                  
CONECT   28   24   25   30                                                  
CONECT   29   22                                                            
CONECT   30   27   28                                                       
CONECT   31   15   16   17                                                  
CONECT   32   18   19   23                                                  
CONECT   33   27                                                            
CONECT   34   20   26                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0254841
HETATM    1  O1  UNL     1      -0.593  -0.461   0.939  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.138  -0.365  -0.311  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.287  -0.456  -1.510  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.564   0.768  -1.654  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.467   0.931  -0.476  1.00  0.00           C  
HETATM    6  N1  UNL     1       2.311   2.112  -0.628  1.00  0.00           N  
HETATM    7  C5  UNL     1       3.286   2.006  -1.664  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.415   1.061  -1.357  1.00  0.00           C  
HETATM    9  N2  UNL     1       4.580   0.756   0.036  1.00  0.00           N  
HETATM   10  C7  UNL     1       5.679  -0.094   0.386  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.567  -0.556  -0.576  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.637  -1.379  -0.270  1.00  0.00           C  
HETATM   13  C10 UNL     1       7.851  -1.772   1.043  1.00  0.00           C  
HETATM   14  F1  UNL     1       8.899  -2.578   1.334  1.00  0.00           F  
HETATM   15  C11 UNL     1       6.976  -1.320   2.009  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.920  -0.502   1.673  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.736   1.231   1.088  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.955   2.423   0.610  1.00  0.00           C  
HETATM   19  N3  UNL     1      -2.408  -0.192  -0.518  1.00  0.00           N  
HETATM   20  C15 UNL     1      -3.385  -0.080   0.518  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.507   0.782   0.024  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.884   1.779   0.901  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.903   2.663   0.599  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.586   2.582  -0.595  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.215   1.580  -1.489  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.196   0.708  -1.169  1.00  0.00           C  
HETATM   27  C22 UNL     1      -4.940  -0.292  -2.237  1.00  0.00           C  
HETATM   28  S1  UNL     1      -5.434  -1.909  -1.609  1.00  0.00           S  
HETATM   29  C23 UNL     1      -4.765  -2.222   0.010  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.182  -3.460   0.458  1.00  0.00           C  
HETATM   31  C25 UNL     1      -4.761  -3.876   1.701  1.00  0.00           C  
HETATM   32  C26 UNL     1      -3.945  -3.083   2.483  1.00  0.00           C  
HETATM   33  C27 UNL     1      -3.542  -1.863   2.025  1.00  0.00           C  
HETATM   34  C28 UNL     1      -3.950  -1.426   0.785  1.00  0.00           C  
HETATM   35  H1  UNL     1      -0.901   0.009   1.756  1.00  0.00           H  
HETATM   36  H2  UNL     1      -0.886  -0.581  -2.443  1.00  0.00           H  
HETATM   37  H3  UNL     1       0.346  -1.376  -1.473  1.00  0.00           H  
HETATM   38  H4  UNL     1      -0.069   1.691  -1.708  1.00  0.00           H  
HETATM   39  H5  UNL     1       1.150   0.693  -2.601  1.00  0.00           H  
HETATM   40  H6  UNL     1       2.049   0.001  -0.348  1.00  0.00           H  
HETATM   41  H7  UNL     1       0.890   1.133   0.474  1.00  0.00           H  
HETATM   42  H8  UNL     1       2.863   1.743  -2.657  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.724   3.033  -1.788  1.00  0.00           H  
HETATM   44  H10 UNL     1       5.352   1.518  -1.781  1.00  0.00           H  
HETATM   45  H11 UNL     1       4.309   0.102  -1.944  1.00  0.00           H  
HETATM   46  H12 UNL     1       6.434  -0.273  -1.601  1.00  0.00           H  
HETATM   47  H13 UNL     1       8.332  -1.744  -1.001  1.00  0.00           H  
HETATM   48  H14 UNL     1       7.094  -1.595   3.044  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.217  -0.139   2.441  1.00  0.00           H  
HETATM   50  H16 UNL     1       4.326   1.605   1.973  1.00  0.00           H  
HETATM   51  H17 UNL     1       3.094   0.418   1.508  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.687   3.246   0.459  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.218   2.764   1.372  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.996   0.385   1.445  1.00  0.00           H  
HETATM   55  H21 UNL     1      -4.366   1.864   1.843  1.00  0.00           H  
HETATM   56  H22 UNL     1      -6.193   3.454   1.310  1.00  0.00           H  
HETATM   57  H23 UNL     1      -7.373   3.296  -0.782  1.00  0.00           H  
HETATM   58  H24 UNL     1      -6.760   1.532  -2.419  1.00  0.00           H  
HETATM   59  H25 UNL     1      -5.467  -0.010  -3.152  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.863  -0.343  -2.504  1.00  0.00           H  
HETATM   61  H27 UNL     1      -5.817  -4.050  -0.177  1.00  0.00           H  
HETATM   62  H28 UNL     1      -5.073  -4.855   2.091  1.00  0.00           H  
HETATM   63  H29 UNL     1      -3.642  -3.471   3.469  1.00  0.00           H  
HETATM   64  H30 UNL     1      -2.901  -1.239   2.635  1.00  0.00           H  
CONECT    1    2   35
CONECT    2    3   19   19
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   40   41
CONECT    6    7   18
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   17
CONECT   10   11   11   16
CONECT   11   12   46
CONECT   12   13   13   47
CONECT   13   14   15
CONECT   15   16   16   48
CONECT   16   49
CONECT   17   18   50   51
CONECT   18   52   53
CONECT   19   20
CONECT   20   21   34   54
CONECT   21   22   22   26
CONECT   22   23   55
CONECT   23   24   24   56
CONECT   24   25   57
CONECT   25   26   26   58
CONECT   26   27
CONECT   27   28   59   60
CONECT   28   29
CONECT   29   30   30   34
CONECT   30   31   61
CONECT   31   32   32   62
CONECT   32   33   63
CONECT   33   34   34   64
END

HMDB0254841
     RDKit          3D
Monatepil
 64 68  0  0  0  0  0  0  0  0999 V2000
   -0.5926   -0.4611    0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.3651   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871   -0.4561   -1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    0.7680   -1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.9306   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    2.1116   -0.6284 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2859    2.0059   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    1.0605   -1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    0.7556    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6790   -0.0935    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5674   -0.5559   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -1.3793   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -1.7721    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994   -2.5782    1.3344 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9758   -1.3202    2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205   -0.5018    1.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    1.2308    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    2.4231    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4080   -0.1918   -0.5183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -0.0802    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    0.7822    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8845    1.7793    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027    2.6625    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5857    2.5818   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2150    1.5801   -1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    0.7080   -1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398   -0.2916   -2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337   -1.9089   -1.6091 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645   -2.2219    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -3.4604    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -3.8760    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9448   -3.0831    2.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -1.8627    2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -1.4260    0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    0.0089    1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.5809   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457   -1.3758   -1.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    1.6908   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    0.6930   -2.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486    0.0012   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896    1.1328    0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    1.7435   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7240    3.0329   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3516    1.5180   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3091    0.1024   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4339   -0.2731   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3320   -1.7443   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0941   -1.5954    3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167   -0.1391    2.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    1.6051    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    0.4184    1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    3.2464    0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2182    2.7641    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    0.3846    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660    1.8644    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1925    3.4536    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3732    3.2960   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600    1.5319   -2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671   -0.0100   -3.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -0.3430   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173   -4.0499   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0731   -4.8547    2.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -3.4706    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9013   -1.2387    2.6353 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
  9 17  1  0
 17 18  1  0
  2 19  2  3
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 18  6  1  0
 34 20  1  0
 16 10  1  0
 26 21  1  0
 34 29  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
 11 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 27 59  1  0
 27 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[4-(4-Fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0,]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidate	Generator
Monatepil, (R)-isomer	MeSH
11-((4-(4-(4-Fluorophenyl)-1-piperazinyl)butyryl)amino)-6,11-dihydrodibenzo(b,e)thiepin maleate	MeSH
Monatepil maleate	MeSH
Monatepil	MeSH
Monatepil X maleate	MeSH
Monatepil, (+-) monatepil	MeSH
Monatepil, (S)-isomer	MeSH
4-[4-(4-Fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidate	Generator

Chemical Formula

C₂₈H₃₀FN₃OS

Average Molecular Weight

475.63

Monoisotopic Molecular Weight

475.209361935

IUPAC Name

4-[4-(4-fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidic acid

Traditional Name

4-[4-(4-fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidic acid

CAS Registry Number

Not Available

SMILES

OC(CCCN1CCN(CC1)C1=CC=C(F)C=C1)=NC1C2=CC=CC=C2CSC2=CC=CC=C12

InChI Identifier

InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)

InChI Key

WFNRNNUZFPVBSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiepins

Sub Class

Dibenzothiepins

Direct Parent

Dibenzothiepins

Alternative Parents

Substituents

Dibenzothiepin
Phenylpiperazine
N-arylpiperazine
Aryl thioether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Halobenzene
Fluorobenzene
N-alkylpiperazine
Alkylarylthioether
N-acyl-amine
Aryl fluoride
Fatty acyl
Fatty amide
1,4-diazinane
Benzenoid
Monocyclic benzene moiety
Aryl halide
Piperazine
Carboxamide group
Tertiary aliphatic amine
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary amine
Azacycle
Thioether
Carboxylic acid derivative
Organooxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organofluoride
Organohalogen 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	5.17	ALOGPS
logP	3.7	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	5.63	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.79 m³·mol⁻¹	ChemAxon
Polarizability	52.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	233.842	30932474
DeepCCS	[M+Na]+	209.071	30932474
AllCCS	[M+H]+	216.8	32859911
AllCCS	[M+H-H2O]+	215.0	32859911
AllCCS	[M+NH4]+	218.6	32859911
AllCCS	[M+Na]+	219.0	32859911
AllCCS	[M-H]-	204.7	32859911
AllCCS	[M+Na-2H]-	205.1	32859911
AllCCS	[M+HCOO]-	205.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Monatepil	OC(CCCN1CCN(CC1)C1=CC=C(F)C=C1)=NC1C2=CC=CC=C2CSC2=CC=CC=C12	4891.6	Standard polar	33892256
Monatepil	OC(CCCN1CCN(CC1)C1=CC=C(F)C=C1)=NC1C2=CC=CC=C2CSC2=CC=CC=C12	3807.8	Standard non polar	33892256
Monatepil	OC(CCCN1CCN(CC1)C1=CC=C(F)C=C1)=NC1C2=CC=CC=C2CSC2=CC=CC=C12	3929.8	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 - Monatepil GC-MS (Non-derivatized) - 70eV, Positive	splash10-06xy-2690100000-c6c5ce4558bff7170b0b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monatepil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monatepil GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Monatepil GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Monatepil 10V, Positive-QTOF	splash10-004i-0090600000-c365b6533464eb0dea73	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monatepil 20V, Positive-QTOF	splash10-004i-0190000000-ff5e859b798d9af3b469	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monatepil 40V, Positive-QTOF	splash10-004i-1790000000-959a53a5e210d0cb7446	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monatepil 10V, Negative-QTOF	splash10-00di-0020900000-222850a9cff9dd13e22a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monatepil 20V, Negative-QTOF	splash10-00fs-0090700000-2666ee79dbfee77e0d5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monatepil 40V, Negative-QTOF	splash10-00b9-2970000000-b4aeb984d911c3d4d01c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monatepil 10V, Positive-QTOF	splash10-004i-0010900000-d5161909eea3ed0365b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monatepil 20V, Positive-QTOF	splash10-03fr-0090300000-dba48f2862faff1a295b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monatepil 40V, Positive-QTOF	splash10-03di-0491200000-aa7d28540ae2e2364358	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monatepil 10V, Negative-QTOF	splash10-00di-0000900000-5498382d811ceaae3939	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monatepil 20V, Negative-QTOF	splash10-00di-0051900000-54dfdfe992ff89f7d59f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Monatepil 40V, Negative-QTOF	splash10-03dr-0940000000-9593405390a65d7f28d7	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

60810

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 Monatepil (HMDB0254841)

MOL for HMDB0254841 (Monatepil)

3D MOL for HMDB0254841 (Monatepil)

3D SDF for HMDB0254841 (Monatepil)

3D-SDF for HMDB0254841 (Monatepil)

PDB for HMDB0254841 (Monatepil)

3D PDB for HMDB0254841 (Monatepil)

SMILES for HMDB0254841 (Monatepil)

INCHI for HMDB0254841 (Monatepil)

Structure for HMDB0254841 (Monatepil)

3D Structure for HMDB0254841 (Monatepil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra