Hmdb loader

Showing metabocard for Pargeverine (HMDB0256128)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:25:44 UTC
Update Date2021-09-26 23:11:35 UTC
HMDB IDHMDB0256128
Secondary Accession NumbersNone
Metabolite Identification
Common NamePargeverine
DescriptionPargeverine, also known as propinox or viadil, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Pargeverine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pargeverine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pargeverine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256128 (Pargeverine)


  Mrv1652309112118262D          

 25 26  0  0  0  0            999 V2000
   -3.0789    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
Download

3D MOL for HMDB0256128 (Pargeverine)

HMDB0256128
     RDKit          3D
Pargeverine
 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.9376   -2.3621    3.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -1.7397    3.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.9476    2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -0.9823    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -0.2593    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -0.6192    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -1.6202    1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.0470   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -0.3725    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    0.5410   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    0.0423   -0.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.2234   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -0.1598    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    1.1742    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    1.6014    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    2.9282    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    3.9079    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    3.5403    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    2.1897   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -0.6626   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.0298   -2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -1.3929   -3.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296   -1.3666   -3.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -1.0038   -2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -0.6505   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -2.8894    4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -1.5243    2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.0338    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -0.2913    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.4230   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    1.5539   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    0.6193   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -1.2137   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233   -1.3528   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -2.0689   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -1.1976    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219   -0.0677    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    0.6152    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.8477    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    3.2436    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    4.9707    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    4.3273   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    1.9504   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -1.0382   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -1.6692   -4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -1.6478   -4.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -0.9998   -2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -0.3581   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END
Download

3D SDF for HMDB0256128 (Pargeverine)


  Mrv1652309112118262D          

 25 26  0  0  0  0            999 V2000
   -3.0789    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256128

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)CCOC(=O)C(OCC#C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3

> <INCHI_KEY>
QNPHCSSJLHAKSA-UHFFFAOYSA-N

> <FORMULA>
C21H23NO3

> <MOLECULAR_WEIGHT>
337.419

> <EXACT_MASS>
337.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49287860789741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2,2-diphenyl-2-(prop-2-yn-1-yloxy)acetate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.5932952159999996

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.417970119094417

> <JCHEM_POLAR_SURFACE_AREA>
38.769999999999996

> <JCHEM_REFRACTIVITY>
98.60170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)ethyl diphenyl(prop-2-yn-1-yloxy)acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256128 (Pargeverine)

HMDB0256128
     RDKit          3D
Pargeverine
 48 49  0  0  0  0  0  0  0  0999 V2000
   -3.9376   -2.3621    3.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204   -1.7397    3.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -0.9476    2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -0.9823    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -0.2593    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1497   -0.6192    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -1.6202    1.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    0.0470   -0.0807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -0.3725    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236    0.5410   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    0.0423   -0.3637 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1084   -1.2234   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1347   -0.1598    1.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5907    1.1742    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    1.6014    1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    2.9282    1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    3.9079    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    3.5403    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    2.1897   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -0.6626   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8134   -1.0298   -2.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816   -1.3929   -3.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296   -1.3666   -3.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5458   -1.0038   -2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -0.6505   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457   -2.8894    4.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -1.5243    2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    0.0338    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618   -0.2913    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.4230   -0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029    1.5539   -0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926    0.6193   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6688   -1.2137   -2.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233   -1.3528   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -2.0689   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -1.1976    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219   -0.0677    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    0.6152    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.8477    1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0588    3.2436    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891    4.9707    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    4.3273   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    1.9504   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -1.0382   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324   -1.6692   -4.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9792   -1.6478   -4.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908   -0.9998   -2.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492   -0.3581   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 12 33  1  0
 12 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END
Download

PDB for HMDB0256128 (Pargeverine)

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      -5.747   7.700   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.414   6.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.080   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.414   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.080   4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.080   3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.746   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.413   3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.746  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.413  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.746  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.080  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.286   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.596  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.596   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.056   2.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.206   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16   22                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    9   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22    9   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END
Download

3D PDB for HMDB0256128 (Pargeverine)

COMPND    HMDB0256128
HETATM    1  C1  UNL     1      -3.938  -2.362   3.592  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.020  -1.740   3.109  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.904  -0.948   2.506  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.108  -0.982   1.168  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.245  -0.259   0.355  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.150  -0.619   0.492  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.470  -1.620   1.188  1.00  0.00           O  
HETATM    8  O3  UNL     1       1.212   0.047  -0.081  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.565  -0.372   0.105  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.524   0.541  -0.602  1.00  0.00           C  
HETATM   11  N1  UNL     1       4.874   0.042  -0.364  1.00  0.00           N  
HETATM   12  C8  UNL     1       5.108  -1.223  -1.035  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.135  -0.160   1.049  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.591   1.174   0.456  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.780   1.601   1.055  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.138   2.928   1.152  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.311   3.908   0.646  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.137   3.540   0.051  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.801   2.190  -0.033  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.701  -0.663  -1.044  1.00  0.00           C  
HETATM   21  C17 UNL     1      -0.813  -1.030  -2.020  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.282  -1.393  -3.295  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.630  -1.367  -3.519  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.546  -1.004  -2.562  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.071  -0.651  -1.319  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.746  -2.889   4.021  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.001  -1.524   2.872  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.943   0.034   2.993  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.762  -0.291   1.196  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.719  -1.423  -0.194  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.503   1.554  -0.142  1.00  0.00           H  
HETATM   32  H7  UNL     1       3.393   0.619  -1.682  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.669  -1.214  -2.046  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.223  -1.353  -1.146  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.764  -2.069  -0.401  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.855  -1.198   1.320  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.222  -0.068   1.226  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.614   0.615   1.636  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.432   0.848   1.448  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.059   3.244   1.618  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.589   4.971   0.719  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.496   4.327  -0.344  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.142   1.950  -0.525  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.229  -1.038  -1.796  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.532  -1.669  -4.011  1.00  0.00           H  
HETATM   46  H21 UNL     1      -2.979  -1.648  -4.501  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.591  -1.000  -2.787  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.749  -0.358  -0.524  1.00  0.00           H  
CONECT    1    2    2    2   26
CONECT    2    3
CONECT    3    4   27   28
CONECT    4    5
CONECT    5    6   14   20
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   13
CONECT   12   33   34   35
CONECT   13   36   37   38
CONECT   14   15   15   19
CONECT   15   16   39
CONECT   16   17   17   40
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   43
CONECT   20   21   21   25
CONECT   21   22   44
CONECT   22   23   23   45
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   48
END
Download

SMILES for HMDB0256128 (Pargeverine)

CN(C)CCOC(=O)C(OCC#C)(C1=CC=CC=C1)C1=CC=CC=C1
Download

INCHI for HMDB0256128 (Pargeverine)

InChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
ViadilKegg
2-(Dimethylamino)ethyl 2,2-diphenyl-2-(prop-2-yn-1-yloxy)acetic acidHMDB
PropinoxHMDB
PropinoxateHMDB
Chemical FormulaC21H23NO3
Average Molecular Weight337.419
Monoisotopic Molecular Weight337.167793605
IUPAC Name2-(dimethylamino)ethyl 2,2-diphenyl-2-(prop-2-yn-1-yloxy)acetate
Traditional Name2-(dimethylamino)ethyl diphenyl(prop-2-yn-1-yloxy)acetate
CAS Registry NumberNot Available
SMILES
CN(C)CCOC(=O)C(OCC#C)(C1=CC=CC=C1)C1=CC=CC=C1
InChI Identifier
InChI=1S/C21H23NO3/c1-4-16-25-21(18-11-7-5-8-12-18,19-13-9-6-10-14-19)20(23)24-17-15-22(2)3/h1,5-14H,15-17H2,2-3H3
InChI KeyQNPHCSSJLHAKSA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassDiphenylmethanes
Direct ParentDiphenylmethanes
Alternative Parents
Substituents
  • Diphenylmethane
  • Benzylether
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Dialkyl ether
  • Acetylide
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Amine
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.42ALOGPS
logP3.59ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity98.6 m³·mol⁻¹ChemAxon
Polarizability37.49 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+176.60330932474
DeepCCS[M-H]-174.24530932474
DeepCCS[M-2H]-207.80930932474
DeepCCS[M+Na]+183.20230932474
AllCCS[M+H]+179.532859911
AllCCS[M+H-H2O]+176.332859911
AllCCS[M+NH4]+182.532859911
AllCCS[M+Na]+183.332859911
AllCCS[M-H]-186.232859911
AllCCS[M+Na-2H]-186.132859911
AllCCS[M+HCOO]-186.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PargeverineCN(C)CCOC(=O)C(OCC#C)(C1=CC=CC=C1)C1=CC=CC=C13061.3Standard polar33892256
PargeverineCN(C)CCOC(=O)C(OCC#C)(C1=CC=CC=C1)C1=CC=CC=C12269.3Standard non polar33892256
PargeverineCN(C)CCOC(=O)C(OCC#C)(C1=CC=CC=C1)C1=CC=CC=C12257.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pargeverine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3090000000-c124215e3f1b2c4867182021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pargeverine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID16732
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17700
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]