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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:45:50 UTC

Update Date

2022-03-07 02:57:13 UTC

HMDB ID

HMDB0041882

Secondary Accession Numbers

HMDB41882

Metabolite Identification

Common Name

Dopexamine

Description

Dopexamine, also known as FPL 60278 or dopacard, belongs to the class of organic compounds known as catecholamines and derivatives. Catecholamines and derivatives are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution. Based on a literature review a significant number of articles have been published on Dopexamine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 09131211452D          

 26 27  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 11 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
M  END

HMDB0041882
     RDKit          3D
Dopexamine
 58 59  0  0  0  0  0  0  0  0999 V2000
   10.3031   -0.9045   -1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463   -0.5337   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933   -1.2088   -1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -0.8401   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295    0.1814   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    0.4765   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -0.4636   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -0.4484   -0.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    0.6145   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    0.4217   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -0.8023   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -0.9912    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    0.0043    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -0.1841    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    0.6134    0.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    0.2984    2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429    0.9830    2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9819    0.5416    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0803    1.2755   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8066    0.8334   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -0.3836   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3727   -1.1197   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6420   -0.6685    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023    0.8168   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    0.4746   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046    1.1282    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021   -1.6375   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142   -1.9899   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.3443   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    1.5199   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    0.3041   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.4788   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -0.1839    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.4008   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.5572    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    1.6072   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    1.3648   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    0.3807   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -1.7098   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.8998   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -1.0400    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -2.0035    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -0.1488    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    1.0488    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.0402   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -1.2680    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    1.5881    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    0.6944    2.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -0.7726    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6335    0.5578    3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    2.0567    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5813    2.2282   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8686    1.4328   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0339   -0.7356   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8928   -2.0865   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5712   -1.2565    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    1.6266    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    1.8557    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 25  2  1  0
 23 18  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
M  END


  Mrv0541 09131211452D          

 26 27  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 11 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 15  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041882

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2

> <INCHI_KEY>
RYBJORHCUPVNMB-UHFFFAOYSA-N

> <FORMULA>
C22H32N2O2

> <MOLECULAR_WEIGHT>
356.5017

> <EXACT_MASS>
356.246378278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.77462625026226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-({6-[(2-phenylethyl)amino]hexyl}amino)ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
2.9773050466833855

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.926930678089843

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.712907327215207

> <JCHEM_PKA_STRONGEST_BASIC>
10.140823013239853

> <JCHEM_POLAR_SURFACE_AREA>
64.52

> <JCHEM_REFRACTIVITY>
108.82679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopexamine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041882
     RDKit          3D
Dopexamine
 58 59  0  0  0  0  0  0  0  0999 V2000
   10.3031   -0.9045   -1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463   -0.5337   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933   -1.2088   -1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -0.8401   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295    0.1814   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    0.4765   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -0.4636   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -0.4484   -0.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    0.6145   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    0.4217   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -0.8023   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -0.9912    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    0.0043    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -0.1841    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    0.6134    0.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    0.2984    2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429    0.9830    2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9819    0.5416    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0803    1.2755   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8066    0.8334   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -0.3836   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3727   -1.1197   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6420   -0.6685    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023    0.8168   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    0.4746   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046    1.1282    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021   -1.6375   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142   -1.9899   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.3443   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    1.5199   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    0.3041   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.4788   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -0.1839    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.4008   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.5572    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    1.6072   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    1.3648   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    0.3807   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -1.7098   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.8998   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -1.0400    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -2.0035    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -0.1488    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    1.0488    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.0402   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -1.2680    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    1.5881    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    0.6944    2.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -0.7726    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6335    0.5578    3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    2.0567    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5813    2.2282   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8686    1.4328   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0339   -0.7356   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8928   -2.0865   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5712   -1.2565    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    1.6266    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    1.8557    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 25  2  1  0
 23 18  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.336   3.850   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    1   14                                                       
CONECT    7    2   15                                                       
CONECT    8    4   19                                                       
CONECT    9    5   19                                                       
CONECT   10   11   20                                                       
CONECT   11   10   21                                                       
CONECT   12   16   19                                                       
CONECT   13   17   20                                                       
CONECT   14    6   23                                                       
CONECT   15    7   24                                                       
CONECT   16   12   23                                                       
CONECT   17   13   24                                                       
CONECT   18   20   22                                                       
CONECT   19    8    9   12                                                  
CONECT   20   10   13   18                                                  
CONECT   21   11   22   25                                                  
CONECT   22   18   21   26                                                  
CONECT   23   14   16                                                       
CONECT   24   15   17                                                       
CONECT   25   21                                                            
CONECT   26   22                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0041882
HETATM    1  O1  UNL     1      10.303  -0.904  -1.060  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.946  -0.534  -1.094  1.00  0.00           C  
HETATM    3  C2  UNL     1       8.093  -1.209  -1.965  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.781  -0.840  -1.996  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.230   0.181  -1.202  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.775   0.476  -1.346  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.043  -0.464  -0.416  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.655  -0.448  -0.515  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.838   0.615  -0.111  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.445   0.422  -0.708  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.266  -0.802  -0.316  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.706  -0.991   1.072  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.791   0.004   1.470  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.968  -0.184   0.567  1.00  0.00           C  
HETATM   15  N2  UNL     1      -4.088   0.613   0.910  1.00  0.00           N  
HETATM   16  C13 UNL     1      -4.782   0.298   2.105  1.00  0.00           C  
HETATM   17  C14 UNL     1      -6.143   0.983   2.191  1.00  0.00           C  
HETATM   18  C15 UNL     1      -6.982   0.542   1.014  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.080   1.275  -0.138  1.00  0.00           C  
HETATM   20  C17 UNL     1      -7.807   0.833  -1.237  1.00  0.00           C  
HETATM   21  C18 UNL     1      -8.470  -0.384  -1.212  1.00  0.00           C  
HETATM   22  C19 UNL     1      -8.373  -1.120  -0.058  1.00  0.00           C  
HETATM   23  C20 UNL     1      -7.642  -0.669   1.039  1.00  0.00           C  
HETATM   24  C21 UNL     1       7.102   0.817  -0.363  1.00  0.00           C  
HETATM   25  C22 UNL     1       8.445   0.475  -0.298  1.00  0.00           C  
HETATM   26  O2  UNL     1       9.305   1.128   0.550  1.00  0.00           O  
HETATM   27  H1  UNL     1      10.602  -1.638  -1.658  1.00  0.00           H  
HETATM   28  H2  UNL     1       8.514  -1.990  -2.567  1.00  0.00           H  
HETATM   29  H3  UNL     1       6.084  -1.344  -2.660  1.00  0.00           H  
HETATM   30  H4  UNL     1       4.612   1.520  -1.010  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.533   0.304  -2.401  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.443  -1.479  -0.610  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.377  -0.184   0.612  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.221  -1.401  -0.348  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.740   0.557   1.019  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.203   1.607  -0.341  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.112   1.365  -0.528  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.607   0.381  -1.824  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.336  -1.710  -0.667  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.170  -0.900  -1.005  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.116  -1.040   1.817  1.00  0.00           H  
HETATM   42  H16 UNL     1      -1.194  -2.003   1.141  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.049  -0.149   2.549  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.440   1.049   1.387  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.707  -0.040  -0.517  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.305  -1.268   0.592  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.106   1.588   0.617  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.206   0.694   2.956  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.959  -0.773   2.273  1.00  0.00           H  
HETATM   50  H24 UNL     1      -6.633   0.558   3.083  1.00  0.00           H  
HETATM   51  H25 UNL     1      -6.077   2.057   2.297  1.00  0.00           H  
HETATM   52  H26 UNL     1      -6.581   2.228  -0.199  1.00  0.00           H  
HETATM   53  H27 UNL     1      -7.869   1.433  -2.135  1.00  0.00           H  
HETATM   54  H28 UNL     1      -9.034  -0.736  -2.057  1.00  0.00           H  
HETATM   55  H29 UNL     1      -8.893  -2.087  -0.027  1.00  0.00           H  
HETATM   56  H30 UNL     1      -7.571  -1.257   1.937  1.00  0.00           H  
HETATM   57  H31 UNL     1       6.698   1.627   0.267  1.00  0.00           H  
HETATM   58  H32 UNL     1       8.956   1.856   1.123  1.00  0.00           H  
CONECT    1    2   27
CONECT    2    3    3   25
CONECT    3    4   28
CONECT    4    5    5   29
CONECT    5    6   24
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   39   40
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   19   23
CONECT   19   20   52
CONECT   20   21   21   53
CONECT   21   22   54
CONECT   22   23   23   55
CONECT   23   56
CONECT   24   25   25   57
CONECT   25   26
CONECT   26   58
END

HMDB0041882
     RDKit          3D
Dopexamine
 58 59  0  0  0  0  0  0  0  0999 V2000
   10.3031   -0.9045   -1.0601 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9463   -0.5337   -1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933   -1.2088   -1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7808   -0.8401   -1.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295    0.1814   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    0.4765   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -0.4636   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554   -0.4484   -0.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    0.6145   -0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452    0.4217   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -0.8023   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -0.9912    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    0.0043    1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -0.1841    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    0.6134    0.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817    0.2984    2.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429    0.9830    2.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9819    0.5416    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0803    1.2755   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8066    0.8334   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -0.3836   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3727   -1.1197   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6420   -0.6685    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023    0.8168   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    0.4746   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046    1.1282    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021   -1.6375   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142   -1.9899   -2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.3443   -2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    1.5199   -1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    0.3041   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.4788   -0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -0.1839    0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.4008   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.5572    1.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    1.6072   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118    1.3648   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    0.3807   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -1.7098   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.8998   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -1.0400    1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -2.0035    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491   -0.1488    2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4403    1.0488    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066   -0.0402   -0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -1.2680    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    1.5881    0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057    0.6944    2.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -0.7726    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6335    0.5578    3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    2.0567    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5813    2.2282   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8686    1.4328   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0339   -0.7356   -2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8928   -2.0865   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5712   -1.2565    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6981    1.6266    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563    1.8557    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  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  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 25  2  1  0
 23 18  1  0
  1 27  1  0
  3 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
FPL 60278	HMDB
Dopacard	HMDB
Dopexamine hydrochloride	HMDB
Dopexamine dihydrobromide	HMDB
Dopexamine dihydrochloride	HMDB

Chemical Formula

C₂₂H₃₂N₂O₂

Average Molecular Weight

356.5017

Monoisotopic Molecular Weight

356.246378278

IUPAC Name

4-[2-({6-[(2-phenylethyl)amino]hexyl}amino)ethyl]benzene-1,2-diol

Traditional Name

dopexamine

CAS Registry Number

86197-47-9

SMILES

OC1=C(O)C=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C22H32N2O2/c25-21-11-10-20(18-22(21)26)13-17-24-15-7-2-1-6-14-23-16-12-19-8-4-3-5-9-19/h3-5,8-11,18,23-26H,1-2,6-7,12-17H2

InChI Key

RYBJORHCUPVNMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catecholamines and derivatives. Catecholamines and derivatives are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Catecholamines and derivatives

Alternative Parents

Substituents

Catecholamine
Phenethylamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Secondary aliphatic amine
Secondary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041882)

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
Water Solubility	0.0024 g/L	ALOGPS
logP	3.75	ALOGPS
logP	2.98	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.71	ChemAxon
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	64.52 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	108.83 m³·mol⁻¹	ChemAxon
Polarizability	43.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	185.06	31661259
DarkChem	[M-H]-	185.048	31661259
DeepCCS	[M+H]+	187.04	30932474
DeepCCS	[M-H]-	184.682	30932474
DeepCCS	[M-2H]-	217.586	30932474
DeepCCS	[M+Na]+	193.276	30932474
AllCCS	[M+H]+	189.2	32859911
AllCCS	[M+H-H2O]+	186.5	32859911
AllCCS	[M+NH4]+	191.6	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	186.1	32859911
AllCCS	[M+Na-2H]-	186.9	32859911
AllCCS	[M+HCOO]-	188.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dopexamine	OC1=C(O)C=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1	3930.0	Standard polar	33892256
Dopexamine	OC1=C(O)C=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1	3150.8	Standard non polar	33892256
Dopexamine	OC1=C(O)C=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1	3215.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dopexamine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1O	3235.3	Semi standard non polar	33892256
Dopexamine,1TMS,isomer #2	C[Si](C)(C)OC1=CC(CCNCCCCCCNCCC2=CC=CC=C2)=CC=C1O	3219.7	Semi standard non polar	33892256
Dopexamine,1TMS,isomer #3	C[Si](C)(C)N(CCCCCCNCCC1=CC=CC=C1)CCC1=CC=C(O)C(O)=C1	3273.6	Semi standard non polar	33892256
Dopexamine,1TMS,isomer #4	C[Si](C)(C)N(CCCCCCNCCC1=CC=C(O)C(O)=C1)CCC1=CC=CC=C1	3271.4	Semi standard non polar	33892256
Dopexamine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1O[Si](C)(C)C	3295.4	Semi standard non polar	33892256
Dopexamine,2TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCN(CCCCCCNCCC2=CC=CC=C2)[Si](C)(C)C)C=C1O	3286.8	Semi standard non polar	33892256
Dopexamine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCNCCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C)C=C1O	3277.5	Semi standard non polar	33892256
Dopexamine,2TMS,isomer #4	C[Si](C)(C)OC1=CC(CCN(CCCCCCNCCC2=CC=CC=C2)[Si](C)(C)C)=CC=C1O	3264.7	Semi standard non polar	33892256
Dopexamine,2TMS,isomer #5	C[Si](C)(C)OC1=CC(CCNCCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C)=CC=C1O	3255.9	Semi standard non polar	33892256
Dopexamine,2TMS,isomer #6	C[Si](C)(C)N(CCCCCCN(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C)CCC1=CC=CC=C1	3376.6	Semi standard non polar	33892256
Dopexamine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN(CCCCCCNCCC2=CC=CC=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	3353.9	Semi standard non polar	33892256
Dopexamine,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN(CCCCCCNCCC2=CC=CC=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	3180.6	Standard non polar	33892256
Dopexamine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCNCCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	3349.9	Semi standard non polar	33892256
Dopexamine,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CCNCCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	3179.6	Standard non polar	33892256
Dopexamine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	3382.8	Semi standard non polar	33892256
Dopexamine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O	3223.7	Standard non polar	33892256
Dopexamine,3TMS,isomer #4	C[Si](C)(C)OC1=CC(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3361.0	Semi standard non polar	33892256
Dopexamine,3TMS,isomer #4	C[Si](C)(C)OC1=CC(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3231.7	Standard non polar	33892256
Dopexamine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3442.7	Semi standard non polar	33892256
Dopexamine,4TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3164.2	Standard non polar	33892256
Dopexamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1O	3515.0	Semi standard non polar	33892256
Dopexamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CCNCCCCCCNCCC2=CC=CC=C2)=CC=C1O	3496.8	Semi standard non polar	33892256
Dopexamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCCCNCCC1=CC=CC=C1)CCC1=CC=C(O)C(O)=C1	3514.5	Semi standard non polar	33892256
Dopexamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCCCCCNCCC1=CC=C(O)C(O)=C1)CCC1=CC=CC=C1	3499.7	Semi standard non polar	33892256
Dopexamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCNCCCCCCNCCC2=CC=CC=C2)C=C1O[Si](C)(C)C(C)(C)C	3745.3	Semi standard non polar	33892256
Dopexamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCCCCCNCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1O	3771.2	Semi standard non polar	33892256
Dopexamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCNCCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1O	3753.1	Semi standard non polar	33892256
Dopexamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CCN(CCCCCCNCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	3737.7	Semi standard non polar	33892256
Dopexamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(CCNCCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=CC=C1O	3736.7	Semi standard non polar	33892256
Dopexamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCCCN(CCC1=CC=C(O)C(O)=C1)[Si](C)(C)C(C)(C)C)CCC1=CC=CC=C1	3814.7	Semi standard non polar	33892256
Dopexamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCCCCCNCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4018.0	Semi standard non polar	33892256
Dopexamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCCCCCNCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3691.7	Standard non polar	33892256
Dopexamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCNCCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4017.4	Semi standard non polar	33892256
Dopexamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CCNCCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3691.5	Standard non polar	33892256
Dopexamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	4069.9	Semi standard non polar	33892256
Dopexamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	3723.8	Standard non polar	33892256
Dopexamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	4052.0	Semi standard non polar	33892256
Dopexamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3724.0	Standard non polar	33892256
Dopexamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4331.5	Semi standard non polar	33892256
Dopexamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CCN(CCCCCCN(CCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3788.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dopexamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00lr-2940000000-f3c3c0c2d74b52c35f53	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dopexamine GC-MS (2 TMS) - 70eV, Positive	splash10-000i-2235900000-ef721fab576174637f88	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dopexamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dopexamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 10V, Positive-QTOF	splash10-0a4i-0549000000-6fc44b8dd2ab38227a23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 20V, Positive-QTOF	splash10-0a4r-2930000000-c3e433a2bce3dd47bf48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 40V, Positive-QTOF	splash10-0a4r-5900000000-4324181b7db7e8911316	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 10V, Negative-QTOF	splash10-0a4i-0009000000-1c9ee2736a6093f33559	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 20V, Negative-QTOF	splash10-0a4i-0339000000-84991bd2c813e45b5381	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 40V, Negative-QTOF	splash10-0fk9-2910000000-944e7a12e8682671704f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 10V, Negative-QTOF	splash10-0a4i-0009000000-dd75abae26ba8dd403db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 20V, Negative-QTOF	splash10-0a4i-0209000000-a41212cab29593970eb6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 40V, Negative-QTOF	splash10-00dl-4940000000-4cb659c5a83a10e38d18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 10V, Positive-QTOF	splash10-0a4i-0009000000-ac6d8caaaead091a706d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 20V, Positive-QTOF	splash10-0a4i-0349000000-cd533dbf6b2446ed265f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopexamine 40V, Positive-QTOF	splash10-0aor-2910000000-99bb4262a51f3715fe01	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12313

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

50102

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dopexamine

METLIN ID

Not Available

PubChem Compound

55483

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

Not Available

Showing metabocard for Dopexamine (HMDB0041882)

MOL for HMDB0041882 (Dopexamine)

3D MOL for HMDB0041882 (Dopexamine)

3D SDF for HMDB0041882 (Dopexamine)

3D-SDF for HMDB0041882 (Dopexamine)

PDB for HMDB0041882 (Dopexamine)

3D PDB for HMDB0041882 (Dopexamine)

SMILES for HMDB0041882 (Dopexamine)

INCHI for HMDB0041882 (Dopexamine)

Structure for HMDB0041882 (Dopexamine)

3D Structure for HMDB0041882 (Dopexamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra