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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:30:24 UTC

Update Date

2021-09-26 22:58:27 UTC

HMDB ID

HMDB0248260

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Altanserin

Description

Altanserin belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a significant number of articles have been published on Altanserin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Altanserin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Altanserin 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


  Mrv1652309112103302D          

 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
   -3.5724    2.0625    0.0000 O   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
   -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 S   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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 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

HMDB0248260
     RDKit          3D
Altanserin
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.1222   -0.0298    2.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.2459    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    0.0773    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -0.1421   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735    0.1720   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058    0.7168   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    1.0501   -1.3939 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602    0.9462    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796    0.6308    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -0.8157    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.0808   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.5964   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.1128    0.5353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    0.0930    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -0.4477   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -0.1302   -0.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.0274   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    2.0804   -1.8878 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0241    1.3315   -1.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    0.5044   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2516    0.7951   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1389   -0.0794    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6686   -1.2802    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -1.5592    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -0.6994    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.9762   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -2.0501    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -1.4480    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -1.2888    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -0.5729   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -0.0097   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732    1.3792    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777    0.8172    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -1.7675   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.9384   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -0.4532   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    1.6588   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    0.6618   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -0.4443    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    1.1776    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -1.5127   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    0.0749   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    2.2526   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6341    1.7337   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1957    0.1674    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3994   -1.9347    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524   -2.4849    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.8534    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -2.0885   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.4847    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -2.2139    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13 28  1  0
 28 29  1  0
  9  3  1  0
 29 10  1  0
 26 16  1  0
 25 20  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
M  END


  Mrv1652309112103302D          

 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
   -3.5724    2.0625    0.0000 O   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
   -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 S   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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 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>
HMDB0248260

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=S)NC3=CC=CC=C3C2=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22FN3O2S/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/h1-8,16H,9-14H2,(H,24,29)

> <INCHI_KEY>
SMYALUSCZJXWHG-UHFFFAOYSA-N

> <FORMULA>
C22H22FN3O2S

> <MOLECULAR_WEIGHT>
411.5

> <EXACT_MASS>
411.141676297

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25015553518399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.55427344954872

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.567016590372813

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.57645063803121

> <JCHEM_PKA_STRONGEST_BASIC>
7.718562852865463

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
117.09820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
altanserin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248260
     RDKit          3D
Altanserin
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.1222   -0.0298    2.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.2459    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    0.0773    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -0.1421   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735    0.1720   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058    0.7168   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    1.0501   -1.3939 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602    0.9462    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796    0.6308    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -0.8157    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.0808   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.5964   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.1128    0.5353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    0.0930    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -0.4477   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -0.1302   -0.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.0274   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    2.0804   -1.8878 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0241    1.3315   -1.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    0.5044   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2516    0.7951   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1389   -0.0794    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6686   -1.2802    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -1.5592    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -0.6994    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.9762   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -2.0501    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -1.4480    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -1.2888    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -0.5729   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -0.0097   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732    1.3792    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777    0.8172    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -1.7675   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.9384   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -0.4532   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    1.6588   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    0.6618   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -0.4443    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    1.1776    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -1.5127   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    0.0749   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    2.2526   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6341    1.7337   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1957    0.1674    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3994   -1.9347    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524   -2.4849    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.8534    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -2.0885   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.4847    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -2.2139    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13 28  1  0
 28 29  1  0
  9  3  1  0
 29 10  1  0
 26 16  1  0
 25 20  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  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  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0     -12.003  -0.770   0.000  0.00  0.00           F+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  S   UNK     0       0.000  -3.080   0.000  0.00  0.00           S+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
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    HMDB0248260
HETATM    1  O1  UNL     1       4.122  -0.030   2.392  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.184  -0.246   1.144  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.420   0.077   0.462  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.590  -0.142  -0.888  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.773   0.172  -1.541  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.806   0.717  -0.823  1.00  0.00           C  
HETATM    7  F1  UNL     1       8.993   1.050  -1.394  1.00  0.00           F  
HETATM    8  C6  UNL     1       7.660   0.946   0.531  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.480   0.631   1.172  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.980  -0.816   0.464  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.434   0.081  -0.571  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.047   0.596  -0.375  1.00  0.00           C  
HETATM   13  N1  UNL     1       0.243  -0.113   0.535  1.00  0.00           N  
HETATM   14  C11 UNL     1      -1.150   0.093   0.436  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.804  -0.448  -0.817  1.00  0.00           C  
HETATM   16  N2  UNL     1      -3.217  -0.130  -0.701  1.00  0.00           N  
HETATM   17  C13 UNL     1      -3.706   1.027  -1.175  1.00  0.00           C  
HETATM   18  S1  UNL     1      -2.706   2.080  -1.888  1.00  0.00           S  
HETATM   19  N3  UNL     1      -5.024   1.332  -1.069  1.00  0.00           N  
HETATM   20  C14 UNL     1      -5.910   0.504  -0.490  1.00  0.00           C  
HETATM   21  C15 UNL     1      -7.252   0.795  -0.371  1.00  0.00           C  
HETATM   22  C16 UNL     1      -8.139  -0.079   0.233  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.669  -1.280   0.732  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.336  -1.559   0.609  1.00  0.00           C  
HETATM   25  C19 UNL     1      -5.433  -0.699   0.010  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.093  -0.976  -0.115  1.00  0.00           C  
HETATM   27  O2  UNL     1      -3.649  -2.050   0.327  1.00  0.00           O  
HETATM   28  C21 UNL     1       0.674  -1.448   0.843  1.00  0.00           C  
HETATM   29  C22 UNL     1       2.024  -1.289   1.516  1.00  0.00           C  
HETATM   30  H1  UNL     1       4.812  -0.573  -1.499  1.00  0.00           H  
HETATM   31  H2  UNL     1       6.872  -0.010  -2.586  1.00  0.00           H  
HETATM   32  H3  UNL     1       8.473   1.379   1.119  1.00  0.00           H  
HETATM   33  H4  UNL     1       6.378   0.817   2.244  1.00  0.00           H  
HETATM   34  H5  UNL     1       3.380  -1.767  -0.011  1.00  0.00           H  
HETATM   35  H6  UNL     1       3.149   0.938  -0.711  1.00  0.00           H  
HETATM   36  H7  UNL     1       2.433  -0.453  -1.548  1.00  0.00           H  
HETATM   37  H8  UNL     1       1.119   1.659  -0.036  1.00  0.00           H  
HETATM   38  H9  UNL     1       0.489   0.662  -1.358  1.00  0.00           H  
HETATM   39  H10 UNL     1      -1.644  -0.444   1.296  1.00  0.00           H  
HETATM   40  H11 UNL     1      -1.356   1.178   0.465  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.614  -1.513  -0.974  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.426   0.075  -1.730  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.368   2.253  -1.455  1.00  0.00           H  
HETATM   44  H15 UNL     1      -7.634   1.734  -0.758  1.00  0.00           H  
HETATM   45  H16 UNL     1      -9.196   0.167   0.318  1.00  0.00           H  
HETATM   46  H17 UNL     1      -8.399  -1.935   1.197  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.952  -2.485   0.990  1.00  0.00           H  
HETATM   48  H19 UNL     1      -0.009  -1.853   1.607  1.00  0.00           H  
HETATM   49  H20 UNL     1       0.805  -2.088  -0.033  1.00  0.00           H  
HETATM   50  H21 UNL     1       1.954  -0.485   2.289  1.00  0.00           H  
HETATM   51  H22 UNL     1       2.390  -2.214   1.982  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4    4    9
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7    8
CONECT    8    9    9   32
CONECT    9   33
CONECT   10   11   29   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   28
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   26
CONECT   17   18   18   19
CONECT   19   20   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   26
CONECT   26   27   27
CONECT   28   29   48   49
CONECT   29   50   51
END

HMDB0248260
     RDKit          3D
Altanserin
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.1222   -0.0298    2.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.2459    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200    0.0773    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -0.1421   -0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7735    0.1720   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058    0.7168   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    1.0501   -1.3939 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6602    0.9462    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4796    0.6308    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -0.8157    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.0808   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.5964   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.1128    0.5353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495    0.0930    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044   -0.4477   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167   -0.1302   -0.7009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.0274   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    2.0804   -1.8878 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0241    1.3315   -1.0685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9095    0.5044   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2516    0.7951   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1389   -0.0794    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6686   -1.2802    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362   -1.5592    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -0.6994    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.9762   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -2.0501    0.3271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -1.4480    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -1.2888    1.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -0.5729   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8720   -0.0097   -2.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732    1.3792    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777    0.8172    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -1.7675   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    0.9384   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4332   -0.4532   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    1.6588   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    0.6618   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6439   -0.4443    1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    1.1776    0.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -1.5127   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    0.0749   -1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    2.2526   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6341    1.7337   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1957    0.1674    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3994   -1.9347    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9524   -2.4849    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0087   -1.8534    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8048   -2.0885   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.4847    2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -2.2139    1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13 28  1  0
 28 29  1  0
  9  3  1  0
 29 10  1  0
 26 16  1  0
 25 20  1  0
  4 30  1  0
  5 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 28 48  1  0
 28 49  1  0
 29 50  1  0
 29 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂FN₃O₂S

Average Molecular Weight

411.5

Monoisotopic Molecular Weight

411.141676297

IUPAC Name

3-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

Traditional Name

altanserin

CAS Registry Number

Not Available

SMILES

FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=S)NC3=CC=CC=C3C2=O)CC1

InChI Identifier

InChI=1S/C22H22FN3O2S/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/h1-8,16H,9-14H2,(H,24,29)

InChI Key

SMYALUSCZJXWHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Diazanaphthalene
Quinazoline
Aryl alkyl ketone
Benzoyl
Pyrimidone
Pyrimidinethione
2-thiopyrimidine
Halobenzene
Fluorobenzene
Thiopyrimidine
Piperidine
Pyrimidine
Gamma-aminoketone
Benzenoid
Aryl halide
Aryl fluoride
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous amide
Tertiary aliphatic amine
Lactam
Thiourea
Tertiary amine
Organoheterocyclic compound
Azacycle
Organosulfur compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinazolines (CHEBI:2613 )

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	3.57	ALOGPS
logP	3.55	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	6.58	ChemAxon
pKa (Strongest Basic)	7.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.65 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	117.1 m³·mol⁻¹	ChemAxon
Polarizability	42.25 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]+	195.409	30932474
DeepCCS	[M-H]-	193.051	30932474
DeepCCS	[M-2H]-	227.102	30932474
DeepCCS	[M+Na]+	202.33	30932474
AllCCS	[M+H]+	195.3	32859911
AllCCS	[M+H-H2O]+	192.8	32859911
AllCCS	[M+NH4]+	197.5	32859911
AllCCS	[M+Na]+	198.2	32859911
AllCCS	[M-H]-	194.9	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.0515 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.65 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1629.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	217.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	183.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	136.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	413.6 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	432.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	172.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	854.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	438.8 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	1326.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	298.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	303.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	281.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	297.5 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	14.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Altanserin	FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=S)NC3=CC=CC=C3C2=O)CC1	5028.7	Standard polar	33892256
Altanserin	FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=S)NC3=CC=CC=C3C2=O)CC1	3524.6	Standard non polar	33892256
Altanserin	FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=S)NC3=CC=CC=C3C2=O)CC1	3849.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Altanserin,1TMS,isomer #1	C[Si](C)(C)N1C(=S)N(CCN2CCC(C(=O)C3=CC=C(F)C=C3)CC2)C(=O)C2=CC=CC=C21	3576.5	Semi standard non polar	33892256
Altanserin,1TMS,isomer #1	C[Si](C)(C)N1C(=S)N(CCN2CCC(C(=O)C3=CC=C(F)C=C3)CC2)C(=O)C2=CC=CC=C21	3237.3	Standard non polar	33892256
Altanserin,1TMS,isomer #1	C[Si](C)(C)N1C(=S)N(CCN2CCC(C(=O)C3=CC=C(F)C=C3)CC2)C(=O)C2=CC=CC=C21	4403.4	Standard polar	33892256
Altanserin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=S)N(CCN2CCC(C(=O)C3=CC=C(F)C=C3)CC2)C(=O)C2=CC=CC=C21	3717.9	Semi standard non polar	33892256
Altanserin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=S)N(CCN2CCC(C(=O)C3=CC=C(F)C=C3)CC2)C(=O)C2=CC=CC=C21	3434.6	Standard non polar	33892256
Altanserin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=S)N(CCN2CCC(C(=O)C3=CC=C(F)C=C3)CC2)C(=O)C2=CC=CC=C21	4399.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Altanserin GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-8960000000-b5145713b4a8227f6f3c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Altanserin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Altanserin 35V, Positive-QTOF	splash10-0a4i-0290100000-77355813c0ead8a3aba2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Altanserin 35V, Negative-QTOF	splash10-03di-0000900000-d25d87a5e94e146bfbad	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Altanserin 10V, Positive-QTOF	splash10-03di-0000900000-f6afcedc2aa63f1553fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Altanserin 20V, Positive-QTOF	splash10-0bt9-0191400000-aaa9012ca92a0ad62613	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Altanserin 40V, Positive-QTOF	splash10-0a4i-1690000000-bcb93b90accc704788ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Altanserin 10V, Negative-QTOF	splash10-03di-0000900000-9924b279c6e8319ef374	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Altanserin 20V, Negative-QTOF	splash10-0imi-3319600000-b709f85ff365515353e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Altanserin 40V, Negative-QTOF	splash10-0a6r-6951000000-6cf04fa3aa803b62591a	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2298299

KEGG Compound ID

C11734

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Altanserin

METLIN ID

Not Available

PubChem Compound

54367

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 Altanserin (HMDB0248260)

MOL for HMDB0248260 (Altanserin)

3D MOL for HMDB0248260 (Altanserin)

3D SDF for HMDB0248260 (Altanserin)

3D-SDF for HMDB0248260 (Altanserin)

PDB for HMDB0248260 (Altanserin)

3D PDB for HMDB0248260 (Altanserin)

SMILES for HMDB0248260 (Altanserin)

INCHI for HMDB0248260 (Altanserin)

Structure for HMDB0248260 (Altanserin)

3D Structure for HMDB0248260 (Altanserin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra