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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:21:19 UTC

Update Date

2021-09-26 23:09:15 UTC

HMDB ID

HMDB0254878

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Mopidamol

Description

MOPIDAMOL, also known as rapenton, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. MOPIDAMOL is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Mopidamol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mopidamol 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

  Mrv1652306031606272D          

 30 32  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 21 19  2  0  0  0  0
 22 16  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  2  0  0  0  0
 23 19  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 17  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 18  1  0  0  0  0
 26  8  1  0  0  0  0
 26  9  1  0  0  0  0
 26 19  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
M  END

HMDB0254878
     RDKit          3D
Mopidamol
 61 63  0  0  0  0  0  0  0  0999 V2000
   -4.1988    2.6869   -1.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    2.0806   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    1.0131    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -0.0273   -0.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -0.9450   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -1.8670   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958   -2.7458   -1.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -0.1702   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    0.6528    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799    0.5387    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    1.3848    1.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    2.2181    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    3.4939    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    3.4976    2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    2.8289    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    1.3816    2.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.4551   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -0.6774   -0.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -1.6205   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -1.8034   -1.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -1.1234   -2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -0.1347   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    0.5340   -2.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -2.7167   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -3.3254    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -4.1812    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -2.4504   -1.9408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -2.2897   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.3171   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -1.1204   -1.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867    2.1565   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886    1.6698   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788    2.8969    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    1.5090    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128    0.6434    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -0.4155   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -1.6218   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202   -1.2395    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -2.4886    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -3.4403   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    2.4718   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.5941    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    4.3539    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    3.7697    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    3.0198    3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    4.5487    3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    3.3460    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    2.9299    4.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    1.0448    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    0.7582    2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -1.7897   -2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -0.5259   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -0.7127   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    0.5826   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    1.4069   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797   -3.5339   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -2.1358    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -2.5144    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -3.9014   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -4.7634    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.9592   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  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
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  8  1  0
 16 11  1  0
 29 17  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 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
 15 48  1  0
 16 49  1  0
 16 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
M  END

  Mrv1652306031606272D          

 30 32  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  2  0  0  0  0
 21 15  1  0  0  0  0
 21 19  2  0  0  0  0
 22 16  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  2  0  0  0  0
 23 19  1  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 17  1  0  0  0  0
 25  6  1  0  0  0  0
 25  7  1  0  0  0  0
 25 18  1  0  0  0  0
 26  8  1  0  0  0  0
 26  9  1  0  0  0  0
 26 19  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  1  0  0  0  0
 29 12  1  0  0  0  0
 30 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254878

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCN(CCO)C1=NC=C2N=C(N=C(N3CCCCC3)C2=N1)N(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C19H31N7O4/c27-10-6-25(7-11-28)18-20-14-15-16(22-18)17(24-4-2-1-3-5-24)23-19(21-15)26(8-12-29)9-13-30/h14,27-30H,1-13H2

> <INCHI_KEY>
FOYWNSCCNCUEPU-UHFFFAOYSA-N

> <FORMULA>
C19H31N7O4

> <MOLECULAR_WEIGHT>
421.502

> <EXACT_MASS>
421.243752506

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.17274351379883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-[bis(2-hydroxyethyl)amino]-8-(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl}(2-hydroxyethyl)amino)ethan-1-ol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.2535217376666679

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.397675416795316

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.971635915283414

> <JCHEM_PKA_STRONGEST_BASIC>
3.766313169893193

> <JCHEM_POLAR_SURFACE_AREA>
142.20000000000002

> <JCHEM_REFRACTIVITY>
115.8953

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mopidamol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254878
     RDKit          3D
Mopidamol
 61 63  0  0  0  0  0  0  0  0999 V2000
   -4.1988    2.6869   -1.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    2.0806   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    1.0131    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -0.0273   -0.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -0.9450   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -1.8670   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958   -2.7458   -1.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -0.1702   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    0.6528    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799    0.5387    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    1.3848    1.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    2.2181    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    3.4939    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    3.4976    2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    2.8289    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    1.3816    2.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.4551   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -0.6774   -0.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -1.6205   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -1.8034   -1.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -1.1234   -2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -0.1347   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    0.5340   -2.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -2.7167   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -3.3254    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -4.1812    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -2.4504   -1.9408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -2.2897   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.3171   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -1.1204   -1.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867    2.1565   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886    1.6698   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788    2.8969    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    1.5090    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128    0.6434    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -0.4155   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -1.6218   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202   -1.2395    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -2.4886    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -3.4403   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    2.4718   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.5941    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    4.3539    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    3.7697    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    3.0198    3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    4.5487    3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    3.3460    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    2.9299    4.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    1.0448    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    0.7582    2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -1.7897   -2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -0.5259   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -0.7127   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    0.5826   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    1.4069   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797   -3.5339   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -2.1358    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -2.5144    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -3.9014   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -4.7634    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.9592   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  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
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  8  1  0
 16 11  1  0
 29 17  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 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
 15 48  1  0
 16 49  1  0
 16 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   27  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   24                                                       
CONECT    5    3   24                                                       
CONECT    6   10   25                                                       
CONECT    7   11   25                                                       
CONECT    8   12   26                                                       
CONECT    9   13   26                                                       
CONECT   10    6   27                                                       
CONECT   11    7   28                                                       
CONECT   12    8   29                                                       
CONECT   13    9   30                                                       
CONECT   14   15   20                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   23   24                                                  
CONECT   18   20   22   25                                                  
CONECT   19   21   23   26                                                  
CONECT   20   14   18                                                       
CONECT   21   15   19                                                       
CONECT   22   16   18                                                       
CONECT   23   17   19                                                       
CONECT   24    4    5   17                                                  
CONECT   25    6    7   18                                                  
CONECT   26    8    9   19                                                  
CONECT   27   10                                                            
CONECT   28   11                                                            
CONECT   29   12                                                            
CONECT   30   13                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0254878
HETATM    1  O1  UNL     1      -4.199   2.687  -1.310  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.155   2.081  -0.479  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.525   1.013   0.391  1.00  0.00           C  
HETATM    4  N1  UNL     1      -3.917  -0.027  -0.391  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.710  -0.945  -1.189  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.535  -1.867  -0.290  1.00  0.00           C  
HETATM    7  O2  UNL     1      -6.296  -2.746  -1.055  1.00  0.00           O  
HETATM    8  C5  UNL     1      -2.504  -0.170  -0.391  1.00  0.00           C  
HETATM    9  N2  UNL     1      -1.719   0.653   0.345  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.380   0.539   0.360  1.00  0.00           C  
HETATM   11  N3  UNL     1       0.477   1.385   1.116  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.471   2.218   0.501  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.750   3.494   1.193  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.485   3.498   2.667  1.00  0.00           C  
HETATM   15  C10 UNL     1       0.143   2.829   2.969  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.321   1.382   2.558  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.200  -0.455  -0.406  1.00  0.00           C  
HETATM   18  N4  UNL     1       1.522  -0.677  -0.480  1.00  0.00           N  
HETATM   19  C13 UNL     1       2.112  -1.621  -1.202  1.00  0.00           C  
HETATM   20  N5  UNL     1       3.536  -1.803  -1.231  1.00  0.00           N  
HETATM   21  C14 UNL     1       4.378  -1.123  -2.167  1.00  0.00           C  
HETATM   22  C15 UNL     1       5.222  -0.135  -1.354  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.042   0.534  -2.241  1.00  0.00           O  
HETATM   24  C16 UNL     1       4.122  -2.717  -0.263  1.00  0.00           C  
HETATM   25  C17 UNL     1       3.040  -3.325   0.622  1.00  0.00           C  
HETATM   26  O4  UNL     1       3.682  -4.181   1.515  1.00  0.00           O  
HETATM   27  N6  UNL     1       1.354  -2.450  -1.941  1.00  0.00           N  
HETATM   28  C18 UNL     1       0.022  -2.290  -1.917  1.00  0.00           C  
HETATM   29  C19 UNL     1      -0.596  -1.317  -1.174  1.00  0.00           C  
HETATM   30  N7  UNL     1      -1.907  -1.120  -1.119  1.00  0.00           N  
HETATM   31  H1  UNL     1      -4.187   2.156  -2.168  1.00  0.00           H  
HETATM   32  H2  UNL     1      -5.989   1.670  -1.079  1.00  0.00           H  
HETATM   33  H3  UNL     1      -5.579   2.897   0.140  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.767   1.509   1.013  1.00  0.00           H  
HETATM   35  H5  UNL     1      -5.313   0.643   1.078  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.365  -0.415  -1.910  1.00  0.00           H  
HETATM   37  H7  UNL     1      -4.069  -1.622  -1.792  1.00  0.00           H  
HETATM   38  H8  UNL     1      -6.220  -1.239   0.293  1.00  0.00           H  
HETATM   39  H9  UNL     1      -4.872  -2.489   0.332  1.00  0.00           H  
HETATM   40  H10 UNL     1      -6.674  -3.440  -0.464  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.076   2.472  -0.528  1.00  0.00           H  
HETATM   42  H12 UNL     1       2.373   1.594   0.323  1.00  0.00           H  
HETATM   43  H13 UNL     1       1.166   4.354   0.762  1.00  0.00           H  
HETATM   44  H14 UNL     1       2.814   3.770   1.037  1.00  0.00           H  
HETATM   45  H15 UNL     1       2.287   3.020   3.259  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.383   4.549   3.027  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.605   3.346   2.327  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.069   2.930   4.051  1.00  0.00           H  
HETATM   49  H19 UNL     1       1.275   1.045   3.060  1.00  0.00           H  
HETATM   50  H20 UNL     1      -0.533   0.758   2.882  1.00  0.00           H  
HETATM   51  H21 UNL     1       5.016  -1.790  -2.763  1.00  0.00           H  
HETATM   52  H22 UNL     1       3.733  -0.526  -2.853  1.00  0.00           H  
HETATM   53  H23 UNL     1       5.806  -0.713  -0.603  1.00  0.00           H  
HETATM   54  H24 UNL     1       4.543   0.583  -0.862  1.00  0.00           H  
HETATM   55  H25 UNL     1       5.641   1.407  -2.453  1.00  0.00           H  
HETATM   56  H26 UNL     1       4.680  -3.534  -0.731  1.00  0.00           H  
HETATM   57  H27 UNL     1       4.787  -2.136   0.442  1.00  0.00           H  
HETATM   58  H28 UNL     1       2.546  -2.514   1.170  1.00  0.00           H  
HETATM   59  H29 UNL     1       2.313  -3.901  -0.006  1.00  0.00           H  
HETATM   60  H30 UNL     1       2.951  -4.763   1.890  1.00  0.00           H  
HETATM   61  H31 UNL     1      -0.584  -2.959  -2.513  1.00  0.00           H  
CONECT    1    2   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5    8
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7   40
CONECT    8    9    9   30
CONECT    9   10
CONECT   10   11   17   17
CONECT   11   12   16
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   47   48
CONECT   16   49   50
CONECT   17   18   29
CONECT   18   19   19
CONECT   19   20   27
CONECT   20   21   24
CONECT   21   22   51   52
CONECT   22   23   53   54
CONECT   23   55
CONECT   24   25   56   57
CONECT   25   26   58   59
CONECT   26   60
CONECT   27   28   28
CONECT   28   29   61
CONECT   29   30   30
END

HMDB0254878
     RDKit          3D
Mopidamol
 61 63  0  0  0  0  0  0  0  0999 V2000
   -4.1988    2.6869   -1.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    2.0806   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5252    1.0131    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -0.0273   -0.3912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098   -0.9450   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5351   -1.8670   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2958   -2.7458   -1.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042   -0.1702   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    0.6528    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799    0.5387    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    1.3848    1.1162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    2.2181    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    3.4939    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4846    3.4976    2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    2.8289    2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    1.3816    2.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.4551   -0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -0.6774   -0.4797 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -1.6205   -1.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -1.8034   -1.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -1.1234   -2.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2218   -0.1347   -1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421    0.5340   -2.2409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -2.7167   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -3.3254    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -4.1812    1.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -2.4504   -1.9408 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -2.2897   -1.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -1.3171   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9067   -1.1204   -1.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1867    2.1565   -2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886    1.6698   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5788    2.8969    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    1.5090    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3128    0.6434    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3650   -0.4155   -1.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -1.6218   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2202   -1.2395    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716   -2.4886    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6739   -3.4403   -0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759    2.4718   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    1.5941    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662    4.3539    0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    3.7697    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2866    3.0198    3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831    4.5487    3.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    3.3460    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    2.9299    4.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    1.0448    3.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335    0.7582    2.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -1.7897   -2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -0.5259   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064   -0.7127   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    0.5826   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    1.4069   -2.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797   -3.5339   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -2.1358    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -2.5144    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -3.9014   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -4.7634    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.9592   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  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
 10 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 20 24  1  0
 24 25  1  0
 25 26  1  0
 19 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30  8  1  0
 16 11  1  0
 29 17  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 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
 15 48  1  0
 16 49  1  0
 16 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rapenton	MeSH

Chemical Formula

C₁₉H₃₁N₇O₄

Average Molecular Weight

421.502

Monoisotopic Molecular Weight

421.243752506

IUPAC Name

2-({6-[bis(2-hydroxyethyl)amino]-8-(piperidin-1-yl)pyrimido[5,4-d][1,3]diazin-2-yl}(2-hydroxyethyl)amino)ethan-1-ol

Traditional Name

mopidamol

CAS Registry Number

Not Available

SMILES

OCCN(CCO)C1=NC=C2N=C(N=C(N3CCCCC3)C2=N1)N(CCO)CCO

InChI Identifier

InChI=1S/C19H31N7O4/c27-10-6-25(7-11-28)18-20-14-15-16(22-18)17(24-4-2-1-3-5-24)23-19(21-15)26(8-12-29)9-13-30/h14,27-30H,1-13H2

InChI Key

FOYWNSCCNCUEPU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

Dialkylarylamine
Aminopyrimidine
Piperidine
Pyrimidine
Imidolactam
Heteroaromatic compound
Organoheterocyclic compound
Alkanolamine
Azacycle
Alcohol
Hydrocarbon derivative
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	0.73	ALOGPS
logP	0.25	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	14.97	ChemAxon
pKa (Strongest Basic)	3.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	115.9 m³·mol⁻¹	ChemAxon
Polarizability	46.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	203.983	30932474
DeepCCS	[M-H]-	201.173	30932474
DeepCCS	[M-2H]-	235.931	30932474
DeepCCS	[M+Na]+	211.283	30932474
AllCCS	[M+H]+	196.5	32859911
AllCCS	[M+H-H2O]+	194.4	32859911
AllCCS	[M+NH4]+	198.4	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	193.9	32859911
AllCCS	[M+Na-2H]-	194.5	32859911
AllCCS	[M+HCOO]-	195.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mopidamol	OCCN(CCO)C1=NC=C2N=C(N=C(N3CCCCC3)C2=N1)N(CCO)CCO	2518.5	Standard polar	33892256
Mopidamol	OCCN(CCO)C1=NC=C2N=C(N=C(N3CCCCC3)C2=N1)N(CCO)CCO	3760.7	Standard non polar	33892256
Mopidamol	OCCN(CCO)C1=NC=C2N=C(N=C(N3CCCCC3)C2=N1)N(CCO)CCO	3786.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0059000000-02bc302654fc911364bf	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mopidamol GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 10V, Positive-QTOF	splash10-00di-0001900000-5a345a87a9c937436b8b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 20V, Positive-QTOF	splash10-0it9-0009300000-c48d34f23c3754bf8eef	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 40V, Positive-QTOF	splash10-01q9-1029000000-a351e5d2a0f9b95cd8d9	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 10V, Negative-QTOF	splash10-00di-0006900000-1b85ebd6e065d49568e5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 20V, Negative-QTOF	splash10-05i0-1009200000-8919d5186a980a5df255	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 40V, Negative-QTOF	splash10-001i-2019000000-f6152002bee742c1ea20	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 10V, Positive-QTOF	splash10-00di-0000900000-d1436f7ca572312fffe5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 20V, Positive-QTOF	splash10-00di-0002900000-9dfda2fe49fb0682fafc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 40V, Positive-QTOF	splash10-03e9-0009100000-e6ad272db2f6ae47cbab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 10V, Negative-QTOF	splash10-00di-0001900000-748142fab10ec020bf0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 20V, Negative-QTOF	splash10-0089-0009300000-373180952d8fc3fa5179	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mopidamol 40V, Negative-QTOF	splash10-0abc-3019000000-53fee7218d4600b8f81d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26172

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 Mopidamol (HMDB0254878)

MOL for HMDB0254878 (Mopidamol)

3D MOL for HMDB0254878 (Mopidamol)

3D SDF for HMDB0254878 (Mopidamol)

3D-SDF for HMDB0254878 (Mopidamol)

PDB for HMDB0254878 (Mopidamol)

3D PDB for HMDB0254878 (Mopidamol)

SMILES for HMDB0254878 (Mopidamol)

INCHI for HMDB0254878 (Mopidamol)

Structure for HMDB0254878 (Mopidamol)

3D Structure for HMDB0254878 (Mopidamol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra