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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:24:48 UTC

Update Date

2021-09-26 22:59:31 UTC

HMDB ID

HMDB0248948

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benextramine

Description

Benextramine, also known as N,n'-bmbac, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Based on a literature review a significant number of articles have been published on Benextramine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benextramine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benextramine 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


  Mrv1652309112105252D          

 40 41  0  0  0  0            999 V2000
    5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

HMDB0248948
     RDKit          3D
Benextramine
 94 95  0  0  0  0  0  0  0  0999 V2000
  -10.2607    0.6882    2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7861   -0.0362    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7507   -1.3965    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1976   -2.2136    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1528   -3.5997    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6424   -4.0990    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839   -3.2645   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2469   -1.9188   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7843   -0.9779   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2690   -1.6271   -2.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8640   -0.8446   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134   -0.0853   -3.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4541    0.9040   -2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664    1.7239   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284    2.7398   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661    2.1118   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    1.3026   -0.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    2.1660   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    1.4598   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.5506    1.4317 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    1.7426    3.1380 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    2.3374    3.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    3.2833    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    2.7907    1.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    1.8271    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9414   -1.4365   -0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -0.9344   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3178   -3.8909   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5603   -2.5744    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5591   -1.6422    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1579    3.7917    3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9703   -2.0632   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1792   -0.3692    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283   -0.1582   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397   -3.6425   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8347   -5.3091   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973   -4.6560   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629   -2.2869    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2258   -0.2179    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1604    1.2192    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9091   -0.3032    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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 40 94  1  0
M  END


  Mrv1652309112105252D          

 40 41  0  0  0  0            999 V2000
    5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184  -14.8500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1486  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4354  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248948

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCNCC1=CC=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H54N4O2S2/c1-37-31-17-9-7-15-29(31)27-35-21-13-5-3-11-19-33-23-25-39-40-26-24-34-20-12-4-6-14-22-36-28-30-16-8-10-18-32(30)38-2/h7-10,15-18,33-36H,3-6,11-14,19-28H2,1-2H3

> <INCHI_KEY>
IIWOUNLDWKZMQI-UHFFFAOYSA-N

> <FORMULA>
C32H54N4O2S2

> <MOLECULAR_WEIGHT>
590.93

> <EXACT_MASS>
590.368819343

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.6422978949113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,24-bis(2-methoxyphenyl)-12,13-dithia-2,9,16,23-tetraazatetracosane

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
5.4501137879999995

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.229579001158157

> <JCHEM_POLAR_SURFACE_AREA>
66.58

> <JCHEM_REFRACTIVITY>
177.78559999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,24-bis(2-methoxyphenyl)-12,13-dithia-2,9,16,23-tetraazatetracosane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248948
     RDKit          3D
Benextramine
 94 95  0  0  0  0  0  0  0  0999 V2000
  -10.2607    0.6882    2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7861   -0.0362    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7507   -1.3965    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1976   -2.2136    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1528   -3.5997    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1839   -3.2645   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2469   -1.9188   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2690   -1.6271   -2.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8640   -0.8446   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1579    3.7917    3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  6  7  1  0
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 40 92  1  0
 40 93  1  0
 40 94  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.669 -30.800   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.003 -30.030   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669 -27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.004 -27.720   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      25.340 -28.490   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      29.341 -27.720   0.000  0.00  0.00           S+0
HETATM   21  S   UNK     0      30.675 -28.490   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      34.676 -27.720   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      40.010 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.344 -28.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      44.011 -28.490   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      46.679 -28.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      48.012 -27.720   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      49.346 -28.490   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      49.346 -30.030   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.012 -30.800   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.679 -30.030   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      45.345 -30.800   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      44.011 -30.030   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   82    0
END

COMPND    HMDB0248948
HETATM    1  C1  UNL     1     -10.261   0.688   2.172  1.00  0.00           C  
HETATM    2  O1  UNL     1      -9.786  -0.036   1.063  1.00  0.00           O  
HETATM    3  C2  UNL     1      -9.751  -1.397   0.937  1.00  0.00           C  
HETATM    4  C3  UNL     1     -10.198  -2.214   1.932  1.00  0.00           C  
HETATM    5  C4  UNL     1     -10.153  -3.600   1.786  1.00  0.00           C  
HETATM    6  C5  UNL     1      -9.642  -4.099   0.604  1.00  0.00           C  
HETATM    7  C6  UNL     1      -9.184  -3.265  -0.419  1.00  0.00           C  
HETATM    8  C7  UNL     1      -9.247  -1.919  -0.231  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.784  -0.978  -1.313  1.00  0.00           C  
HETATM   10  N1  UNL     1      -8.269  -1.627  -2.440  1.00  0.00           N  
HETATM   11  C9  UNL     1      -7.864  -0.845  -3.526  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.613  -0.085  -3.523  1.00  0.00           C  
HETATM   13  C11 UNL     1      -6.454   0.904  -2.435  1.00  0.00           C  
HETATM   14  C12 UNL     1      -5.166   1.724  -2.700  1.00  0.00           C  
HETATM   15  C13 UNL     1      -5.028   2.740  -1.594  1.00  0.00           C  
HETATM   16  C14 UNL     1      -4.866   2.112  -0.253  1.00  0.00           C  
HETATM   17  N2  UNL     1      -3.643   1.303  -0.176  1.00  0.00           N  
HETATM   18  C15 UNL     1      -2.482   2.166  -0.223  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.170   1.460  -0.096  1.00  0.00           C  
HETATM   20  S1  UNL     1      -0.978   0.551   1.432  1.00  0.00           S  
HETATM   21  S2  UNL     1      -0.969   1.743   3.138  1.00  0.00           S  
HETATM   22  C17 UNL     1       0.602   2.337   3.696  1.00  0.00           C  
HETATM   23  C18 UNL     1       1.260   3.283   2.765  1.00  0.00           C  
HETATM   24  N3  UNL     1       1.620   2.791   1.479  1.00  0.00           N  
HETATM   25  C19 UNL     1       2.712   1.827   1.540  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.035   1.409   0.138  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.187   0.422   0.089  1.00  0.00           C  
HETATM   28  C22 UNL     1       5.440   1.015   0.683  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.542  -0.014   0.608  1.00  0.00           C  
HETATM   30  C24 UNL     1       6.884  -0.464  -0.768  1.00  0.00           C  
HETATM   31  N4  UNL     1       7.941  -1.437  -0.714  1.00  0.00           N  
HETATM   32  C25 UNL     1       9.216  -0.934  -0.316  1.00  0.00           C  
HETATM   33  C26 UNL     1      10.257  -1.990  -0.265  1.00  0.00           C  
HETATM   34  C27 UNL     1      10.030  -3.321  -0.547  1.00  0.00           C  
HETATM   35  C28 UNL     1      11.028  -4.264  -0.470  1.00  0.00           C  
HETATM   36  C29 UNL     1      12.318  -3.891  -0.100  1.00  0.00           C  
HETATM   37  C30 UNL     1      12.560  -2.574   0.182  1.00  0.00           C  
HETATM   38  C31 UNL     1      11.559  -1.642   0.103  1.00  0.00           C  
HETATM   39  O2  UNL     1      11.813  -0.312   0.389  1.00  0.00           O  
HETATM   40  C32 UNL     1      13.093   0.110   0.766  1.00  0.00           C  
HETATM   41  H1  UNL     1     -11.326   1.015   2.027  1.00  0.00           H  
HETATM   42  H2  UNL     1     -10.181   0.132   3.130  1.00  0.00           H  
HETATM   43  H3  UNL     1      -9.652   1.622   2.296  1.00  0.00           H  
HETATM   44  H4  UNL     1     -10.604  -1.843   2.871  1.00  0.00           H  
HETATM   45  H5  UNL     1     -10.506  -4.240   2.570  1.00  0.00           H  
HETATM   46  H6  UNL     1      -9.590  -5.159   0.446  1.00  0.00           H  
HETATM   47  H7  UNL     1      -8.798  -3.706  -1.329  1.00  0.00           H  
HETATM   48  H8  UNL     1      -9.737  -0.435  -1.644  1.00  0.00           H  
HETATM   49  H9  UNL     1      -8.153  -0.244  -0.860  1.00  0.00           H  
HETATM   50  H10 UNL     1      -7.598  -2.408  -2.219  1.00  0.00           H  
HETATM   51  H11 UNL     1      -8.700  -0.097  -3.804  1.00  0.00           H  
HETATM   52  H12 UNL     1      -7.909  -1.528  -4.445  1.00  0.00           H  
HETATM   53  H13 UNL     1      -5.765  -0.837  -3.523  1.00  0.00           H  
HETATM   54  H14 UNL     1      -6.478   0.439  -4.526  1.00  0.00           H  
HETATM   55  H15 UNL     1      -7.294   1.542  -2.258  1.00  0.00           H  
HETATM   56  H16 UNL     1      -6.225   0.298  -1.493  1.00  0.00           H  
HETATM   57  H17 UNL     1      -5.230   2.244  -3.665  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.343   0.996  -2.623  1.00  0.00           H  
HETATM   59  H19 UNL     1      -4.233   3.471  -1.786  1.00  0.00           H  
HETATM   60  H20 UNL     1      -5.981   3.352  -1.580  1.00  0.00           H  
HETATM   61  H21 UNL     1      -4.744   2.933   0.491  1.00  0.00           H  
HETATM   62  H22 UNL     1      -5.682   1.466   0.075  1.00  0.00           H  
HETATM   63  H23 UNL     1      -3.651   0.669   0.628  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.468   2.731  -1.189  1.00  0.00           H  
HETATM   65  H25 UNL     1      -2.609   2.926   0.580  1.00  0.00           H  
HETATM   66  H26 UNL     1      -0.370   2.189  -0.309  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.079   0.693  -0.924  1.00  0.00           H  
HETATM   68  H28 UNL     1       0.410   2.921   4.651  1.00  0.00           H  
HETATM   69  H29 UNL     1       1.274   1.513   4.039  1.00  0.00           H  
HETATM   70  H30 UNL     1       2.158   3.792   3.226  1.00  0.00           H  
HETATM   71  H31 UNL     1       0.556   4.152   2.585  1.00  0.00           H  
HETATM   72  H32 UNL     1       1.839   3.591   0.865  1.00  0.00           H  
HETATM   73  H33 UNL     1       2.506   1.005   2.226  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.574   2.390   1.962  1.00  0.00           H  
HETATM   75  H35 UNL     1       2.179   0.923  -0.352  1.00  0.00           H  
HETATM   76  H36 UNL     1       3.296   2.322  -0.431  1.00  0.00           H  
HETATM   77  H37 UNL     1       3.931  -0.522   0.562  1.00  0.00           H  
HETATM   78  H38 UNL     1       4.387   0.237  -0.987  1.00  0.00           H  
HETATM   79  H39 UNL     1       5.302   1.235   1.773  1.00  0.00           H  
HETATM   80  H40 UNL     1       5.724   1.934   0.115  1.00  0.00           H  
HETATM   81  H41 UNL     1       7.419   0.350   1.182  1.00  0.00           H  
HETATM   82  H42 UNL     1       6.163  -0.902   1.178  1.00  0.00           H  
HETATM   83  H43 UNL     1       7.102   0.381  -1.463  1.00  0.00           H  
HETATM   84  H44 UNL     1       5.987  -1.011  -1.181  1.00  0.00           H  
HETATM   85  H45 UNL     1       7.970  -2.063  -1.534  1.00  0.00           H  
HETATM   86  H46 UNL     1       9.179  -0.369   0.652  1.00  0.00           H  
HETATM   87  H47 UNL     1       9.528  -0.158  -1.063  1.00  0.00           H  
HETATM   88  H48 UNL     1       9.040  -3.643  -0.835  1.00  0.00           H  
HETATM   89  H49 UNL     1      10.835  -5.309  -0.695  1.00  0.00           H  
HETATM   90  H50 UNL     1      13.097  -4.656  -0.043  1.00  0.00           H  
HETATM   91  H51 UNL     1      13.563  -2.287   0.470  1.00  0.00           H  
HETATM   92  H52 UNL     1      13.226  -0.218   1.838  1.00  0.00           H  
HETATM   93  H53 UNL     1      13.160   1.219   0.772  1.00  0.00           H  
HETATM   94  H54 UNL     1      13.909  -0.303   0.162  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   44
CONECT    5    6    6   45
CONECT    6    7   46
CONECT    7    8    8   47
CONECT    8    9
CONECT    9   10   48   49
CONECT   10   11   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21
CONECT   21   22
CONECT   22   23   68   69
CONECT   23   24   70   71
CONECT   24   25   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   29   79   80
CONECT   29   30   81   82
CONECT   30   31   83   84
CONECT   31   32   85
CONECT   32   33   86   87
CONECT   33   34   34   38
CONECT   34   35   88
CONECT   35   36   36   89
CONECT   36   37   90
CONECT   37   38   38   91
CONECT   38   39
CONECT   39   40
CONECT   40   92   93   94
END

HMDB0248948
     RDKit          3D
Benextramine
 94 95  0  0  0  0  0  0  0  0999 V2000
  -10.2607    0.6882    2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7861   -0.0362    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7507   -1.3965    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1976   -2.2136    1.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1528   -3.5997    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6424   -4.0990    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1839   -3.2645   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2469   -1.9188   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7843   -0.9779   -1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2690   -1.6271   -2.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8640   -0.8446   -3.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134   -0.0853   -3.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4541    0.9040   -2.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1664    1.7239   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0284    2.7398   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661    2.1118   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    1.3026   -0.1758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    2.1660   -0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    1.4598   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783    0.5506    1.4317 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693    1.7426    3.1380 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6018    2.3374    3.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    3.2833    2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    2.7907    1.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120    1.8271    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.4093    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874    0.4215    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    1.0148    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5417   -0.0140    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839   -0.4642   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414   -1.4365   -0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155   -0.9344   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2570   -1.9899   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -3.3214   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0284   -4.2639   -0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3178   -3.8909   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5603   -2.5744    0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5591   -1.6422    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8127   -0.3123    0.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    0.1096    0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3260    1.0154    2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1808    0.1323    3.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6519    1.6220    2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6040   -1.8426    2.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5062   -4.2398    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5900   -5.1593    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7983   -3.7064   -1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7367   -0.4353   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1531   -0.2438   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5977   -2.4083   -2.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6998   -0.0974   -3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9086   -1.5284   -4.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7648   -0.8368   -3.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4781    0.4393   -4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2941    1.5418   -2.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247    0.2984   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    2.2444   -3.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    0.9959   -2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326    3.4715   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9807    3.3523   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7440    2.9329    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6816    1.4664    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    0.6687    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    2.7312   -1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    2.9261    0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    2.1891   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    0.6928   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    2.9212    4.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742    1.5131    4.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    3.7917    3.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    4.1518    2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    3.5905    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055    1.0052    2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    2.3899    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789    0.9227   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    2.3218   -0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314   -0.5222    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3868    0.2374   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021    1.2353    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238    1.9337    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195    0.3501    1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1627   -0.9025    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    0.3807   -1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -1.0108   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9703   -2.0632   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1792   -0.3692    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283   -0.1582   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0397   -3.6425   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8347   -5.3091   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973   -4.6560   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629   -2.2869    0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2258   -0.2179    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1604    1.2192    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9091   -0.3032    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 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
 23 24  1  0
 24 25  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
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 37 38  2  0
 38 39  1  0
 39 40  1  0
  8  3  1  0
 38 33  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  7 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
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 15 59  1  0
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 29 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 37 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N''-(dithiodi-2,1-ethanediyl)bis(n'-(2-methoxyphenylmethyl)-1,6-hexanediamine) tetrahydrochloride	HMDB
N,N'-bmbac	HMDB
N,N'-bis(O-methoxybenzylaminohexyl)cystamine	HMDB
N,N'-bis-(O-methoxybenzylaminohexyl)-cystamine	HMDB
Benextramine tetrahydrochloride	HMDB

Chemical Formula

C₃₂H₅₄N₄O₂S₂

Average Molecular Weight

590.93

Monoisotopic Molecular Weight

590.368819343

IUPAC Name

1,24-bis(2-methoxyphenyl)-12,13-dithia-2,9,16,23-tetraazatetracosane

Traditional Name

1,24-bis(2-methoxyphenyl)-12,13-dithia-2,9,16,23-tetraazatetracosane

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCNCC1=CC=CC=C1OC

InChI Identifier

InChI=1S/C32H54N4O2S2/c1-37-31-17-9-7-15-29(31)27-35-21-13-5-3-11-19-33-23-25-39-40-26-24-34-20-12-4-6-14-22-36-28-30-16-8-10-18-32(30)38-2/h7-10,15-18,33-36H,3-6,11-14,19-28H2,1-2H3

InChI Key

IIWOUNLDWKZMQI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Phenoxy compound
Anisole
Benzylamine
Phenol ether
Methoxybenzene
Phenylmethylamine
Alkyl aryl ether
Aralkylamine
Organic disulfide
Dialkyldisulfide
Ether
Secondary aliphatic amine
Secondary amine
Sulfenyl compound
Amine
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.06	ALOGPS
logP	5.45	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	66.58 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	177.79 m³·mol⁻¹	ChemAxon
Polarizability	73.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.44	30932474
DeepCCS	[M-H]-	224.456	30932474
DeepCCS	[M-2H]-	259.498	30932474
DeepCCS	[M+Na]+	234.99	30932474
AllCCS	[M+H]+	239.9	32859911
AllCCS	[M+H-H2O]+	239.1	32859911
AllCCS	[M+NH4]+	240.6	32859911
AllCCS	[M+Na]+	240.8	32859911
AllCCS	[M-H]-	205.5	32859911
AllCCS	[M+Na-2H]-	209.5	32859911
AllCCS	[M+HCOO]-	213.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benextramine	COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCNCC1=CC=CC=C1OC	4531.3	Standard polar	33892256
Benextramine	COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCNCC1=CC=CC=C1OC	4683.4	Standard non polar	33892256
Benextramine	COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCNCC1=CC=CC=C1OC	4896.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benextramine,1TMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C	4956.1	Semi standard non polar	33892256
Benextramine,1TMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C	4681.0	Standard non polar	33892256
Benextramine,1TMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C	5943.5	Standard polar	33892256
Benextramine,1TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C	4925.7	Semi standard non polar	33892256
Benextramine,1TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C	4775.2	Standard non polar	33892256
Benextramine,1TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C	5934.9	Standard polar	33892256
Benextramine,2TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4833.7	Semi standard non polar	33892256
Benextramine,2TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4530.7	Standard non polar	33892256
Benextramine,2TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	5747.6	Standard polar	33892256
Benextramine,2TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4845.2	Semi standard non polar	33892256
Benextramine,2TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4593.9	Standard non polar	33892256
Benextramine,2TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	5743.3	Standard polar	33892256
Benextramine,2TMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4849.1	Semi standard non polar	33892256
Benextramine,2TMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4593.8	Standard non polar	33892256
Benextramine,2TMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	5743.2	Standard polar	33892256
Benextramine,2TMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4866.7	Semi standard non polar	33892256
Benextramine,2TMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	4661.9	Standard non polar	33892256
Benextramine,2TMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C	5738.5	Standard polar	33892256
Benextramine,3TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4817.6	Semi standard non polar	33892256
Benextramine,3TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4460.6	Standard non polar	33892256
Benextramine,3TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5555.1	Standard polar	33892256
Benextramine,3TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4835.9	Semi standard non polar	33892256
Benextramine,3TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4517.6	Standard non polar	33892256
Benextramine,3TMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5551.8	Standard polar	33892256
Benextramine,4TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCN(CCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4860.3	Semi standard non polar	33892256
Benextramine,4TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCN(CCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4400.5	Standard non polar	33892256
Benextramine,4TMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCN(CCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	5371.6	Standard polar	33892256
Benextramine,1TBDMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	5136.5	Semi standard non polar	33892256
Benextramine,1TBDMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	4785.0	Standard non polar	33892256
Benextramine,1TBDMS,isomer #1	COC1=CC=CC=C1CNCCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	5911.0	Standard polar	33892256
Benextramine,1TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	5132.4	Semi standard non polar	33892256
Benextramine,1TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	4867.4	Standard non polar	33892256
Benextramine,1TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C	5894.1	Standard polar	33892256
Benextramine,2TBDMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5231.0	Semi standard non polar	33892256
Benextramine,2TBDMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4734.7	Standard non polar	33892256
Benextramine,2TBDMS,isomer #1	COC1=CC=CC=C1CN(CCCCCCNCCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5727.9	Standard polar	33892256
Benextramine,2TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5262.1	Semi standard non polar	33892256
Benextramine,2TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4786.5	Standard non polar	33892256
Benextramine,2TBDMS,isomer #2	COC1=CC=CC=C1CNCCCCCCN(CCSSCCNCCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5716.7	Standard polar	33892256
Benextramine,2TBDMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5263.1	Semi standard non polar	33892256
Benextramine,2TBDMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4786.7	Standard non polar	33892256
Benextramine,2TBDMS,isomer #3	COC1=CC=CC=C1CNCCCCCCNCCSSCCN(CCCCCCN(CC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5716.7	Standard polar	33892256
Benextramine,2TBDMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5298.9	Semi standard non polar	33892256
Benextramine,2TBDMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4841.4	Standard non polar	33892256
Benextramine,2TBDMS,isomer #4	COC1=CC=CC=C1CNCCCCCCN(CCSSCCN(CCCCCCNCC1=CC=CC=C1OC)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5705.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benextramine 10V, Positive-QTOF	splash10-0006-0100390000-9e7fb58ec2d76335573f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benextramine 20V, Positive-QTOF	splash10-00dm-0772790000-22eef4cb0c5d9661bb3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benextramine 40V, Positive-QTOF	splash10-00di-2900000000-752bd5a9850df4cddcfa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benextramine 10V, Negative-QTOF	splash10-000j-0090480000-0770c83fb822ce393a4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benextramine 20V, Negative-QTOF	splash10-000b-1390020000-f921fb91baa7a8ba6bd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benextramine 40V, Negative-QTOF	splash10-006t-5954220000-d217e56b9acd6d72bfba	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

2227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2317

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 Benextramine (HMDB0248948)

MOL for HMDB0248948 (Benextramine)

3D MOL for HMDB0248948 (Benextramine)

3D SDF for HMDB0248948 (Benextramine)

3D-SDF for HMDB0248948 (Benextramine)

PDB for HMDB0248948 (Benextramine)

3D PDB for HMDB0248948 (Benextramine)

SMILES for HMDB0248948 (Benextramine)

INCHI for HMDB0248948 (Benextramine)

Structure for HMDB0248948 (Benextramine)

3D Structure for HMDB0248948 (Benextramine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra