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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:49:17 UTC

Update Date

2021-09-26 23:13:17 UTC

HMDB ID

HMDB0257133

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Reduced ketanserin

Description

Reduced ketanserin belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Based on a literature review a small amount of articles have been published on Reduced ketanserin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Reduced ketanserin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Reduced ketanserin 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


  Mrv1652309112119492D          

 29 32  0  0  0  0            999 V2000
   -2.1434    1.2375    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
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -2.8579    0.8250    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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   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 N   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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -1.6500    0.0000 N   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

HMDB0257133
     RDKit          3D
Reduced ketanserin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.0983    2.2393    1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    1.5936    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    1.6347    0.4593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472    0.9479   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2210    0.9749   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9801    0.2741   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728   -0.4671   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946   -0.5163   -2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    0.2011   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    0.1800   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -0.5124   -2.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    0.8641   -0.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    0.8407   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.2690    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -0.4021    0.5613 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.6495    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    0.5750    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -0.8232    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.3152    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -2.6495    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -0.4714   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    0.5369    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109    1.3218   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    1.1017   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667    1.8357   -1.8057 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    0.0813   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -0.6822   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -1.7035    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -1.7247    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340    2.1969    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7503    1.5623    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    0.3225   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546   -1.0164   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -1.0905   -3.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    1.8049    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    0.8104   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.2590    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -0.0547    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.6120    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    1.6611    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.0629    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    1.2251    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -0.8176    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -1.3263   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.8277    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.7601    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    2.1175    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   -0.1051   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   -1.4837   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -2.6926    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -1.2016    2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -2.2240   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -2.3524    1.2000 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 12  2  1  0
 29 15  1  0
  9  4  1  0
 27 21  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END


  Mrv1652309112119492D          

 29 32  0  0  0  0            999 V2000
   -2.1434    1.2375    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
   -1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    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
   -2.8579    0.8250    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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   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 N   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
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -1.6500    0.0000 N   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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257133

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16,20,27H,9-14H2,(H,24,29)

> <INCHI_KEY>
CSAITASUWRGAOT-UHFFFAOYSA-N

> <FORMULA>
C22H24FN3O3

> <MOLECULAR_WEIGHT>
397.45

> <EXACT_MASS>
397.180169808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.057352063296634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-{4-[(4-fluorophenyl)(hydroxy)methyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.344870630666666

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.186430437693549

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.423382435956427

> <JCHEM_PKA_STRONGEST_BASIC>
7.918825763156812

> <JCHEM_POLAR_SURFACE_AREA>
72.88

> <JCHEM_REFRACTIVITY>
109.73339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-{4-[(4-fluorophenyl)(hydroxy)methyl]piperidin-1-yl}ethyl)-1H-quinazoline-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257133
     RDKit          3D
Reduced ketanserin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.0983    2.2393    1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    1.5936    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    1.6347    0.4593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472    0.9479   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2210    0.9749   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9801    0.2741   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728   -0.4671   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946   -0.5163   -2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    0.2011   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    0.1800   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -0.5124   -2.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    0.8641   -0.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    0.8407   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.2690    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -0.4021    0.5613 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.6495    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    0.5750    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -0.8232    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.3152    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -2.6495    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -0.4714   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    0.5369    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109    1.3218   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    1.1017   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667    1.8357   -1.8057 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    0.0813   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -0.6822   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -1.7035    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -1.7247    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340    2.1969    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7503    1.5623    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    0.3225   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546   -1.0164   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -1.0905   -3.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    1.8049    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    0.8104   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.2590    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -0.0547    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.6120    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    1.6611    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.0629    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    1.2251    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -0.8176    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -1.3263   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.8277    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.7601    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    2.1175    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   -0.1051   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   -1.4837   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -2.6926    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -1.2016    2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -2.2240   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -2.3524    1.2000 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 12  2  1  0
 29 15  1  0
  9  4  1  0
 27 21  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0     -12.003  -0.770   0.000  0.00  0.00           F+0
HETATM   15  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15    7                                                            
CONECT   16    3   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   18   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0257133
HETATM    1  O1  UNL     1      -3.098   2.239   1.294  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.763   1.594   0.448  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.107   1.635   0.459  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.847   0.948  -0.443  1.00  0.00           C  
HETATM    5  C3  UNL     1      -7.221   0.975  -0.449  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.980   0.274  -1.368  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.273  -0.467  -2.296  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.895  -0.516  -2.319  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.167   0.201  -1.379  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.781   0.180  -1.364  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.198  -0.512  -2.234  1.00  0.00           O  
HETATM   12  N2  UNL     1      -3.061   0.864  -0.466  1.00  0.00           N  
HETATM   13  C9  UNL     1      -1.606   0.841  -0.440  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.133  -0.269   0.439  1.00  0.00           C  
HETATM   15  N3  UNL     1       0.288  -0.402   0.561  1.00  0.00           N  
HETATM   16  C11 UNL     1       0.932   0.649   1.250  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.458   0.575   1.246  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.945  -0.823   1.392  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.608  -1.315   0.167  1.00  0.00           C  
HETATM   20  O3  UNL     1       4.047  -2.650   0.239  1.00  0.00           O  
HETATM   21  C15 UNL     1       4.729  -0.471  -0.294  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.257   0.537   0.453  1.00  0.00           C  
HETATM   23  C17 UNL     1       6.311   1.322  -0.040  1.00  0.00           C  
HETATM   24  C18 UNL     1       6.843   1.102  -1.282  1.00  0.00           C  
HETATM   25  F1  UNL     1       7.867   1.836  -1.806  1.00  0.00           F  
HETATM   26  C19 UNL     1       6.312   0.081  -2.042  1.00  0.00           C  
HETATM   27  C20 UNL     1       5.280  -0.682  -1.553  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.804  -1.704   1.857  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.744  -1.725   0.785  1.00  0.00           C  
HETATM   30  H1  UNL     1      -5.634   2.197   1.164  1.00  0.00           H  
HETATM   31  H2  UNL     1      -7.750   1.562   0.288  1.00  0.00           H  
HETATM   32  H3  UNL     1      -9.061   0.323  -1.337  1.00  0.00           H  
HETATM   33  H4  UNL     1      -7.855  -1.016  -3.016  1.00  0.00           H  
HETATM   34  H5  UNL     1      -5.338  -1.090  -3.038  1.00  0.00           H  
HETATM   35  H6  UNL     1      -1.296   1.805   0.014  1.00  0.00           H  
HETATM   36  H7  UNL     1      -1.171   0.810  -1.456  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.543  -1.259   0.167  1.00  0.00           H  
HETATM   38  H9  UNL     1      -1.531  -0.055   1.473  1.00  0.00           H  
HETATM   39  H10 UNL     1       0.617   0.612   2.313  1.00  0.00           H  
HETATM   40  H11 UNL     1       0.685   1.661   0.899  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.835   1.063   0.332  1.00  0.00           H  
HETATM   42  H13 UNL     1       2.755   1.225   2.122  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.682  -0.818   2.251  1.00  0.00           H  
HETATM   44  H15 UNL     1       2.887  -1.326  -0.709  1.00  0.00           H  
HETATM   45  H16 UNL     1       4.577  -2.828   1.032  1.00  0.00           H  
HETATM   46  H17 UNL     1       4.902   0.760   1.454  1.00  0.00           H  
HETATM   47  H18 UNL     1       6.720   2.118   0.561  1.00  0.00           H  
HETATM   48  H19 UNL     1       6.728  -0.105  -3.038  1.00  0.00           H  
HETATM   49  H20 UNL     1       4.854  -1.484  -2.135  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.135  -2.693   2.181  1.00  0.00           H  
HETATM   51  H22 UNL     1       1.407  -1.202   2.786  1.00  0.00           H  
HETATM   52  H23 UNL     1       1.185  -2.224  -0.117  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.085  -2.352   1.200  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   30
CONECT    4    5    5    9
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   29
CONECT   16   17   39   40
CONECT   17   18   41   42
CONECT   18   19   28   43
CONECT   19   20   21   44
CONECT   20   45
CONECT   21   22   22   27
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25   26
CONECT   26   27   27   48
CONECT   27   49
CONECT   28   29   50   51
CONECT   29   52   53
END

HMDB0257133
     RDKit          3D
Reduced ketanserin
 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.0983    2.2393    1.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7626    1.5936    0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1066    1.6347    0.4593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8472    0.9479   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2210    0.9749   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9801    0.2741   -1.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728   -0.4671   -2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946   -0.5163   -2.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    0.2011   -1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    0.1800   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -0.5124   -2.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612    0.8641   -0.4657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060    0.8407   -0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.2690    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -0.4021    0.5613 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    0.6495    1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583    0.5750    1.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446   -0.8232    1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   -1.3152    0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -2.6495    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287   -0.4714   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    0.5369    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109    1.3218   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    1.1017   -1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667    1.8357   -1.8057 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3117    0.0813   -2.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799   -0.6822   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042   -1.7035    1.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -1.7247    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6340    2.1969    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7503    1.5623    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0611    0.3225   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8546   -1.0164   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3378   -1.0905   -3.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    1.8049    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    0.8104   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -1.2590    0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -0.0547    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173    0.6120    2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    1.6611    0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.0629    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    1.2251    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822   -0.8176    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868   -1.3263   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.8277    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020    0.7601    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7198    2.1175    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7283   -0.1051   -3.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   -1.4837   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -2.6926    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074   -1.2016    2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -2.2240   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -2.3524    1.2000 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 18 28  1  0
 28 29  1  0
 12  2  1  0
 29 15  1  0
  9  4  1  0
 27 21  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
 26 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
 29 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-(4-((4-Fluorophenyl)hydroxymethyl)-1-piperidinyl)ethyl)-2,4-(1H,3H)quinazolinedione	HMDB

Chemical Formula

C₂₂H₂₄FN₃O₃

Average Molecular Weight

397.45

Monoisotopic Molecular Weight

397.180169808

IUPAC Name

3-(2-{4-[(4-fluorophenyl)(hydroxy)methyl]piperidin-1-yl}ethyl)-1,2,3,4-tetrahydroquinazoline-2,4-dione

Traditional Name

3-(2-{4-[(4-fluorophenyl)(hydroxy)methyl]piperidin-1-yl}ethyl)-1H-quinazoline-2,4-dione

CAS Registry Number

Not Available

SMILES

OC(C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C22H24FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16,20,27H,9-14H2,(H,24,29)

InChI Key

CSAITASUWRGAOT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Quinazoline
Fluorobenzene
Halobenzene
Pyrimidone
Aralkylamine
Aryl halide
Aryl fluoride
Benzenoid
Monocyclic benzene moiety
Piperidine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Amine
Alcohol
Aromatic alcohol
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
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	2.45	ALOGPS
logP	3.34	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.42	ChemAxon
pKa (Strongest Basic)	7.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.73 m³·mol⁻¹	ChemAxon
Polarizability	41.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	194.856	30932474
DeepCCS	[M-H]-	192.498	30932474
DeepCCS	[M-2H]-	226.782	30932474
DeepCCS	[M+Na]+	202.019	30932474
AllCCS	[M+H]+	192.6	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	194.8	32859911
AllCCS	[M+Na]+	195.5	32859911
AllCCS	[M-H]-	190.9	32859911
AllCCS	[M+Na-2H]-	190.9	32859911
AllCCS	[M+HCOO]-	191.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.27 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8034 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.39 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1393.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	197.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	342.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	414.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	295.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	738.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	389.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1213.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	300.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	418.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	276.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	15.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Reduced ketanserin	OC(C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1)C1=CC=C(F)C=C1	4145.2	Standard polar	33892256
Reduced ketanserin	OC(C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1)C1=CC=C(F)C=C1	3370.1	Standard non polar	33892256
Reduced ketanserin	OC(C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1)C1=CC=C(F)C=C1	3636.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Reduced ketanserin,2TMS,isomer #1	C[Si](C)(C)OC(C1=CC=C(F)C=C1)C1CCN(CCN2C(=O)C3=CC=CC=C3N([Si](C)(C)C)C2=O)CC1	3298.4	Semi standard non polar	33892256
Reduced ketanserin,2TMS,isomer #1	C[Si](C)(C)OC(C1=CC=C(F)C=C1)C1CCN(CCN2C(=O)C3=CC=CC=C3N([Si](C)(C)C)C2=O)CC1	3172.0	Standard non polar	33892256
Reduced ketanserin,2TMS,isomer #1	C[Si](C)(C)OC(C1=CC=C(F)C=C1)C1CCN(CCN2C(=O)C3=CC=CC=C3N([Si](C)(C)C)C2=O)CC1	3941.7	Standard polar	33892256
Reduced ketanserin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC=C(F)C=C1)C1CCN(CCN2C(=O)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)CC1	3680.2	Semi standard non polar	33892256
Reduced ketanserin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC=C(F)C=C1)C1CCN(CCN2C(=O)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)CC1	3543.9	Standard non polar	33892256
Reduced ketanserin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(C1=CC=C(F)C=C1)C1CCN(CCN2C(=O)C3=CC=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)CC1	4030.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Reduced ketanserin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3951000000-c51277c86a18ab17359f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reduced ketanserin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reduced ketanserin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reduced ketanserin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reduced ketanserin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Reduced ketanserin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	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

137722

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156394

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 Reduced ketanserin (HMDB0257133)

MOL for HMDB0257133 (Reduced ketanserin)

3D MOL for HMDB0257133 (Reduced ketanserin)

3D SDF for HMDB0257133 (Reduced ketanserin)

3D-SDF for HMDB0257133 (Reduced ketanserin)

PDB for HMDB0257133 (Reduced ketanserin)

3D PDB for HMDB0257133 (Reduced ketanserin)

SMILES for HMDB0257133 (Reduced ketanserin)

INCHI for HMDB0257133 (Reduced ketanserin)

Structure for HMDB0257133 (Reduced ketanserin)

3D Structure for HMDB0257133 (Reduced ketanserin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra