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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:03:32 UTC

Update Date

2021-09-26 23:04:38 UTC

HMDB ID

HMDB0252209

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fenoverine

Description

Fenoverine belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring. Based on a literature review a significant number of articles have been published on Fenoverine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fenoverine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fenoverine 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


  Mrv1572004221605162D          

 33 38  0  0  0  0            999 V2000
    5.0013    1.2375    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
    5.0013    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    1.1514   -6.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    2.1434    2.0625    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
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -6.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20  5  2  0  0  0  0
 21  6  2  0  0  0  0
 22 10  1  0  0  0  0
 23 15  1  0  0  0  0
 23 22  2  0  0  0  0
 24  7  2  0  0  0  0
 24 20  1  0  0  0  0
 25  8  2  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 27 16  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 31 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32 18  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  1  0  0  0  0
M  END

HMDB0252209
     RDKit          3D
Fenoverine
 58 63  0  0  0  0  0  0  0  0999 V2000
   -2.0400    1.3066    1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    0.3345    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.5657    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.1459    0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.1458    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.5500   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    0.6775    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    1.3314   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.5667   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -0.1878   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -0.9062   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405   -0.8617   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -0.1254    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    0.5921    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.2794    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002   -0.7695    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650   -1.4966   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.6258    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    1.0536   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    0.0878    0.4333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -1.2296    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -2.2857    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -3.5823    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -3.9129    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -2.9147   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227   -1.6405   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740   -0.4113   -0.9759 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704    1.1552   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6722    2.2851   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927    3.5530   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    3.6766   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    2.5192    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    1.2669    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -1.6056    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.2366   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -1.6594   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -1.9088    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -1.2982    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -0.4452   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    2.3203    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6168   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.2536   -2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159   -1.4959   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    1.1757    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6021    0.0657    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -1.4600    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.6757    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    2.6473    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    1.7503   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    0.6966   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -2.1018    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -4.3704    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810   -4.9149    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0747   -3.1602   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    2.2145   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7797    4.4338   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    4.6229    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    2.6702    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 19  4  1  0
 33 20  1  0
 14  9  1  0
 26 21  1  0
 33 28  1  0
 17 12  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
  8 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
M  END


  Mrv1572004221605162D          

 33 38  0  0  0  0            999 V2000
    5.0013    1.2375    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
    5.0013    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
    1.1514   -6.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    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
    2.1434    2.0625    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
    3.5724   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -5.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -6.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 19  9  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20  5  2  0  0  0  0
 21  6  2  0  0  0  0
 22 10  1  0  0  0  0
 23 15  1  0  0  0  0
 23 22  2  0  0  0  0
 24  7  2  0  0  0  0
 24 20  1  0  0  0  0
 25  8  2  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 27 11  1  0  0  0  0
 27 12  1  0  0  0  0
 27 16  1  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 17  1  0  0  0  0
 29 20  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 31 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32 18  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252209

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(CN1CCN(CC2=CC3=C(OCO3)C=C2)CC1)N1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2

> <INCHI_KEY>
UBAJTZKNDCEGKL-UHFFFAOYSA-N

> <FORMULA>
C26H25N3O3S

> <MOLECULAR_WEIGHT>
459.56

> <EXACT_MASS>
459.161662851

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.486694079402625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(10H-phenothiazin-10-yl)ethan-1-one

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
4.034809000666666

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.180473541432402

> <JCHEM_PKA_STRONGEST_BASIC>
6.637354496857227

> <JCHEM_POLAR_SURFACE_AREA>
45.25

> <JCHEM_REFRACTIVITY>
130.29919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoverine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252209
     RDKit          3D
Fenoverine
 58 63  0  0  0  0  0  0  0  0999 V2000
   -2.0400    1.3066    1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    0.3345    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.5657    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.1459    0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.1458    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.5500   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    0.6775    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    1.3314   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.5667   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -0.1878   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -0.9062   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1405   -0.8617   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -0.1254    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    0.5921    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.2794    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002   -0.7695    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650   -1.4966   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.6258    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    1.0536   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    0.0878    0.4333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -1.2296    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -2.2857    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -3.5823    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -3.9129    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -2.9147   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227   -1.6405   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740   -0.4113   -0.9759 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704    1.1552   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6722    2.2851   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927    3.5530   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    3.6766   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    2.5192    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    1.2669    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -1.6056    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.2366   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -1.6594   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -1.9088    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -1.2982    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -0.4452   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    2.3203    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6168   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.2536   -2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159   -1.4959   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    1.1757    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6021    0.0657    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -1.4600    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.6757    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    2.6473    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    1.7503   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    0.6966   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -2.1018    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -4.3704    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810   -4.9149    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0747   -3.1602   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    2.2145   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7797    4.4338   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    4.6229    0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2425    2.6702    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 19  4  1  0
 33 20  1  0
 14  9  1  0
 26 21  1  0
 33 28  1  0
 17 12  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
  8 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
 29 55  1  0
 30 56  1  0
 31 57  1  0
 32 58  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.149 -11.677   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       6.668  -5.390   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.523 -10.270   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.681 -11.516   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0       5.335   4.620   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1   20                                                       
CONECT    6    2   21                                                       
CONECT    7    3   24                                                       
CONECT    8    4   25                                                       
CONECT    9   10   19                                                       
CONECT   10    9   22                                                       
CONECT   11   13   27                                                       
CONECT   12   14   27                                                       
CONECT   13   11   28                                                       
CONECT   14   12   28                                                       
CONECT   15   19   23                                                       
CONECT   16   19   27                                                       
CONECT   17   26   28                                                       
CONECT   18   31   32                                                       
CONECT   19    9   15   16                                                  
CONECT   20    5   24   29                                                  
CONECT   21    6   25   29                                                  
CONECT   22   10   23   31                                                  
CONECT   23   15   22   32                                                  
CONECT   24    7   20   33                                                  
CONECT   25    8   21   33                                                  
CONECT   26   17   29   30                                                  
CONECT   27   11   12   16                                                  
CONECT   28   13   14   17                                                  
CONECT   29   20   21   26                                                  
CONECT   30   26                                                            
CONECT   31   18   22                                                       
CONECT   32   18   23                                                       
CONECT   33   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0252209
HETATM    1  O1  UNL     1      -2.040   1.307   1.230  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.558   0.334   0.648  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.520  -0.566   0.151  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.153  -0.146   0.487  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.809  -1.146   0.069  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.154  -0.550  -0.268  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.459   0.678   0.379  1.00  0.00           N  
HETATM    8  C5  UNL     1       3.558   1.331  -0.303  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.806   0.567  -0.327  1.00  0.00           C  
HETATM   10  C7  UNL     1       5.111  -0.188  -1.437  1.00  0.00           C  
HETATM   11  C8  UNL     1       6.279  -0.906  -1.466  1.00  0.00           C  
HETATM   12  C9  UNL     1       7.140  -0.862  -0.372  1.00  0.00           C  
HETATM   13  C10 UNL     1       6.869  -0.125   0.741  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.675   0.592   0.738  1.00  0.00           C  
HETATM   15  O2  UNL     1       7.901  -0.279   1.648  1.00  0.00           O  
HETATM   16  C12 UNL     1       9.000  -0.770   0.890  1.00  0.00           C  
HETATM   17  O3  UNL     1       8.365  -1.497  -0.174  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.396   1.626   0.491  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.213   1.054  -0.281  1.00  0.00           C  
HETATM   20  N3  UNL     1      -3.938   0.088   0.433  1.00  0.00           N  
HETATM   21  C15 UNL     1      -4.423  -1.230   0.297  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.716  -2.286   0.899  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.174  -3.582   0.946  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.382  -3.913   0.392  1.00  0.00           C  
HETATM   25  C19 UNL     1      -6.104  -2.915  -0.199  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.623  -1.640  -0.230  1.00  0.00           C  
HETATM   27  S1  UNL     1      -6.674  -0.411  -0.976  1.00  0.00           S  
HETATM   28  C21 UNL     1      -5.970   1.155  -0.537  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.672   2.285  -0.824  1.00  0.00           C  
HETATM   30  C23 UNL     1      -6.193   3.553  -0.586  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.938   3.677  -0.030  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.196   2.519   0.276  1.00  0.00           C  
HETATM   33  C26 UNL     1      -4.708   1.267   0.026  1.00  0.00           C  
HETATM   34  H1  UNL     1      -1.621  -1.606   0.018  1.00  0.00           H  
HETATM   35  H2  UNL     1      -1.510  -0.237  -1.011  1.00  0.00           H  
HETATM   36  H3  UNL     1       0.439  -1.659  -0.842  1.00  0.00           H  
HETATM   37  H4  UNL     1       0.926  -1.909   0.857  1.00  0.00           H  
HETATM   38  H5  UNL     1       2.924  -1.298   0.027  1.00  0.00           H  
HETATM   39  H6  UNL     1       2.282  -0.445  -1.386  1.00  0.00           H  
HETATM   40  H7  UNL     1       3.696   2.320   0.227  1.00  0.00           H  
HETATM   41  H8  UNL     1       3.200   1.617  -1.324  1.00  0.00           H  
HETATM   42  H9  UNL     1       4.472  -0.254  -2.316  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.516  -1.496  -2.335  1.00  0.00           H  
HETATM   44  H11 UNL     1       5.483   1.176   1.648  1.00  0.00           H  
HETATM   45  H12 UNL     1       9.602   0.066   0.513  1.00  0.00           H  
HETATM   46  H13 UNL     1       9.562  -1.460   1.531  1.00  0.00           H  
HETATM   47  H14 UNL     1       1.047   1.676   1.551  1.00  0.00           H  
HETATM   48  H15 UNL     1       1.662   2.647   0.151  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.599   1.750  -0.439  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.603   0.697  -1.260  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.816  -2.102   1.441  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.594  -4.370   1.419  1.00  0.00           H  
HETATM   53  H20 UNL     1      -5.781  -4.915   0.404  1.00  0.00           H  
HETATM   54  H21 UNL     1      -7.075  -3.160  -0.646  1.00  0.00           H  
HETATM   55  H22 UNL     1      -7.665   2.215  -1.264  1.00  0.00           H  
HETATM   56  H23 UNL     1      -6.780   4.434  -0.827  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.483   4.623   0.189  1.00  0.00           H  
HETATM   58  H25 UNL     1      -3.242   2.670   0.699  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4   34   35
CONECT    4    5   19
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   18
CONECT    8    9   40   41
CONECT    9   10   10   14
CONECT   10   11   42
CONECT   11   12   12   43
CONECT   12   13   17
CONECT   13   14   14   15
CONECT   14   44
CONECT   15   16
CONECT   16   17   45   46
CONECT   18   19   47   48
CONECT   19   49   50
CONECT   20   21   33
CONECT   21   22   22   26
CONECT   22   23   51
CONECT   23   24   24   52
CONECT   24   25   53
CONECT   25   26   26   54
CONECT   26   27
CONECT   27   28
CONECT   28   29   29   33
CONECT   29   30   55
CONECT   30   31   31   56
CONECT   31   32   57
CONECT   32   33   33   58
END

HMDB0252209
     RDKit          3D
Fenoverine
 58 63  0  0  0  0  0  0  0  0999 V2000
   -2.0400    1.3066    1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    0.3345    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -0.5657    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531   -0.1459    0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8092   -1.1458    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -0.5500   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4593    0.6775    0.3789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    1.3314   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.5667   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -0.1878   -1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790   -0.9062   -1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6745    0.5921    0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -0.2794    1.6481 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0002   -0.7695    0.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3650   -1.4966   -0.1741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3959    1.6258    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    1.0536   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    0.0878    0.4333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230   -1.2296    0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -2.2857    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -3.5823    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   -3.9129    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1039   -2.9147   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6227   -1.6405   -0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6740   -0.4113   -0.9759 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704    1.1552   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6722    2.2851   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927    3.5530   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    3.6766   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    2.5192    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    1.2669    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -1.6056    0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102   -0.2366   -1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4386   -1.6594   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -1.9088    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -1.2982    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -0.4452   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    2.3203    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001    1.6168   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.2536   -2.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159   -1.4959   -2.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    1.1757    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6021    0.0657    0.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5624   -1.4600    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.6757    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    2.6473    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988    1.7503   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    0.6966   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155   -2.1018    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943   -4.3704    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7810   -4.9149    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0747   -3.1602   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6650    2.2145   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2425    2.6702    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 32 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Spasmopriv	MeSH
Fenoverine	MeSH
10-((4-Piperonyl-1-piperazinyl)acetyl)phenothiazine	MeSH

Chemical Formula

C₂₆H₂₅N₃O₃S

Average Molecular Weight

459.56

Monoisotopic Molecular Weight

459.161662851

IUPAC Name

2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-1-(10H-phenothiazin-10-yl)ethan-1-one

Traditional Name

fenoverine

CAS Registry Number

Not Available

SMILES

O=C(CN1CCN(CC2=CC3=C(OCO3)C=C2)CC1)N1C2=CC=CC=C2SC2=CC=CC=C12

InChI Identifier

InChI=1S/C26H25N3O3S/c30-26(29-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)29)17-28-13-11-27(12-14-28)16-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,16-18H2

InChI Key

UBAJTZKNDCEGKL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Diarylthioether
Alpha-amino acid or derivatives
N-piperazineacetamide
Benzodioxole
Aryl thioether
Aralkylamine
N-alkylpiperazine
Para-thiazine
1,4-diazinane
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Carboxylic acid derivative
Acetal
Azacycle
Thioether
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
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)

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	3.55	ALOGPS
logP	4.03	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.18	ChemAxon
pKa (Strongest Basic)	6.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	45.25 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	130.3 m³·mol⁻¹	ChemAxon
Polarizability	49.49 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	228.298	30932474
DeepCCS	[M+Na]+	203.526	30932474
AllCCS	[M+H]+	208.8	32859911
AllCCS	[M+H-H2O]+	206.9	32859911
AllCCS	[M+NH4]+	210.6	32859911
AllCCS	[M+Na]+	211.1	32859911
AllCCS	[M-H]-	197.4	32859911
AllCCS	[M+Na-2H]-	197.1	32859911
AllCCS	[M+HCOO]-	196.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fenoverine	O=C(CN1CCN(CC2=CC3=C(OCO3)C=C2)CC1)N1C2=CC=CC=C2SC2=CC=CC=C12	5165.1	Standard polar	33892256
Fenoverine	O=C(CN1CCN(CC2=CC3=C(OCO3)C=C2)CC1)N1C2=CC=CC=C2SC2=CC=CC=C12	3748.9	Standard non polar	33892256
Fenoverine	O=C(CN1CCN(CC2=CC3=C(OCO3)C=C2)CC1)N1C2=CC=CC=C2SC2=CC=CC=C12	3831.7	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 - Fenoverine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00a9-3891100000-3ced30e7bc04d093b01b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fenoverine 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 - Fenoverine 10V, Positive-QTOF	splash10-03e9-0090800000-7d4aef845238c1faee1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoverine 20V, Positive-QTOF	splash10-001i-0190000000-822237cb40deada1e632	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoverine 40V, Positive-QTOF	splash10-0udi-1790000000-638c2b7fb7eaeff47416	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoverine 10V, Negative-QTOF	splash10-0a4i-0000900000-f0935c380e305663bafc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoverine 20V, Negative-QTOF	splash10-0udj-0219300000-78689298761148aa63be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoverine 40V, Negative-QTOF	splash10-0002-1910000000-2ddb0d05271f13106b87	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoverine 10V, Positive-QTOF	splash10-03di-0000900000-a921e4492fbce1730bd2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoverine 20V, Positive-QTOF	splash10-03dr-0540900000-202e02f563cc0b667ff9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoverine 40V, Positive-QTOF	splash10-000i-2930100000-0c8e0c979415c708e648	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoverine 10V, Negative-QTOF	splash10-0a4i-0000900000-3a243d5f9e3568cc3cb5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoverine 20V, Negative-QTOF	splash10-0a4i-0000900000-eff4ba60621d00fc56dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fenoverine 40V, Negative-QTOF	splash10-0002-0910300000-a205e19d4a83edbecb9c	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

DB13042

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

65083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fenoverine

METLIN ID

Not Available

PubChem Compound

Not Available

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 Fenoverine (HMDB0252209)

MOL for HMDB0252209 (Fenoverine)

3D MOL for HMDB0252209 (Fenoverine)

3D SDF for HMDB0252209 (Fenoverine)

3D-SDF for HMDB0252209 (Fenoverine)

PDB for HMDB0252209 (Fenoverine)

3D PDB for HMDB0252209 (Fenoverine)

SMILES for HMDB0252209 (Fenoverine)

INCHI for HMDB0252209 (Fenoverine)

Structure for HMDB0252209 (Fenoverine)

3D Structure for HMDB0252209 (Fenoverine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra