Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:11:59 UTC

Update Date

2021-09-26 23:04:49 UTC

HMDB ID

HMDB0252320

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluanisone

Description

Fluanisone 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. Fluanisone is a very strong basic compound (based on its pKa). Fluanisone is a typical antipsychotic and sedative of the butyrophenone chemical class. It is used in the treatment of schizophrenia and mania. It is also a component (along with fentanyl) of the injectable veterinary formulation fentanyl/fluanisone (Hypnorm) where it is used for rodent analgesia during short surgical procedures. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluanisone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluanisone 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


  Mrv1533004241519392D          

 26 28  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   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
   -2.1434   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -2.8875    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    5.7158   -4.1250    0.0000 F   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0252320
     RDKit          3D
Fluanisone
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.5641   -1.9777    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603   -1.0273    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    0.0890    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5826    0.3194    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002    1.4298   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359    2.3247   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    2.0764   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    0.9664   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    0.7512   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    0.7063    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    0.5510    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -0.2277   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.0241   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -0.4926    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -0.2641   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -0.7200    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.1976    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496   -0.6153    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065   -0.1076   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615    0.0050   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.4055    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871   -0.2834   -0.2542 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238   -0.9114    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7828   -1.0143    1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.6022   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    0.5720   -1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -2.9160    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682   -1.6567    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -2.2439    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032   -0.3448    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1469    1.6519   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951    3.2103   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    2.7840   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.1952    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    1.5984    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    1.5911    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.1736    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.6119   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.0421   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    0.0233    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -1.5786    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.8221   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    0.8112   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.2290   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892    0.4064   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -1.2216    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -1.4287    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.5277   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -0.7655   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    0.4210   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    1.4502   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
  8  3  1  0
 26  9  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END


  Mrv1533004241519392D          

 26 28  0  0  0  0            999 V2000
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   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
   -2.1434   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -2.8875    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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    5.7158   -4.1250    0.0000 F   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252320

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1N1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3

> <INCHI_KEY>
IRYFCWPNDIUQOW-UHFFFAOYSA-N

> <FORMULA>
C21H25FN2O2

> <MOLECULAR_WEIGHT>
356.441

> <EXACT_MASS>
356.190006216

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.764872301827694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.671336223

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.395237650939336

> <JCHEM_PKA_STRONGEST_BASIC>
7.178973834669682

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
102.5724

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluanisone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252320
     RDKit          3D
Fluanisone
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.5641   -1.9777    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603   -1.0273    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    0.0890    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5826    0.3194    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002    1.4298   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359    2.3247   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    2.0764   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    0.9664   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    0.7512   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    0.7063    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    0.5510    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -0.2277   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.0241   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -0.4926    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -0.2641   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -0.7200    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.1976    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496   -0.6153    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065   -0.1076   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615    0.0050   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.4055    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871   -0.2834   -0.2542 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238   -0.9114    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7828   -1.0143    1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.6022   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    0.5720   -1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -2.9160    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682   -1.6567    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -2.2439    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032   -0.3448    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1469    1.6519   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951    3.2103   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    2.7840   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.1952    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    1.5984    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    1.5911    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.1736    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.6119   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.0421   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    0.0233    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -1.5786    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.8221   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    0.8112   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.2290   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892    0.4064   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -1.2216    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -1.4287    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.5277   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -0.7655   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    0.4210   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    1.4502   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
  8  3  1  0
 26  9  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0      10.669  -7.700   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   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   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0252320
HETATM    1  C1  UNL     1      -5.564  -1.978   1.499  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.760  -1.027   0.855  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.225   0.089   0.214  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.583   0.319   0.184  1.00  0.00           C  
HETATM    5  C4  UNL     1      -7.100   1.430  -0.450  1.00  0.00           C  
HETATM    6  C5  UNL     1      -6.236   2.325  -1.065  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.897   2.076  -1.022  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.334   0.966  -0.393  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.935   0.751  -0.375  1.00  0.00           N  
HETATM   10  C8  UNL     1      -2.255   0.706   0.884  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.774   0.551   0.775  1.00  0.00           C  
HETATM   12  N2  UNL     1      -0.309  -0.228  -0.299  1.00  0.00           N  
HETATM   13  C10 UNL     1       1.032  -0.024  -0.731  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.022  -0.493   0.313  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.448  -0.264  -0.184  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.428  -0.720   0.838  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.043  -1.198   1.936  1.00  0.00           O  
HETATM   18  C14 UNL     1       5.850  -0.615   0.570  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.307  -0.108  -0.624  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.662   0.005  -0.902  1.00  0.00           C  
HETATM   21  C17 UNL     1       8.572  -0.406   0.050  1.00  0.00           C  
HETATM   22  F1  UNL     1       9.887  -0.283  -0.254  1.00  0.00           F  
HETATM   23  C18 UNL     1       8.124  -0.911   1.240  1.00  0.00           C  
HETATM   24  C19 UNL     1       6.783  -1.014   1.495  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.229  -0.602  -1.314  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.154   0.572  -1.567  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.962  -2.916   1.575  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.868  -1.657   2.502  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.475  -2.244   0.923  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.303  -0.345   0.647  1.00  0.00           H  
HETATM   31  H5  UNL     1      -8.147   1.652  -0.501  1.00  0.00           H  
HETATM   32  H6  UNL     1      -6.595   3.210  -1.576  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.208   2.784  -1.509  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.660  -0.195   1.430  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.545   1.598   1.472  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.339   1.591   0.672  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.363   0.174   1.742  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.198  -0.612  -1.650  1.00  0.00           H  
HETATM   39  H13 UNL     1       1.266   1.042  -0.976  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.830   0.023   1.259  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.928  -1.579   0.503  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.624  -0.822  -1.108  1.00  0.00           H  
HETATM   43  H17 UNL     1       3.536   0.811  -0.411  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.626   0.229  -1.405  1.00  0.00           H  
HETATM   45  H19 UNL     1       7.989   0.406  -1.846  1.00  0.00           H  
HETATM   46  H20 UNL     1       8.844  -1.222   1.959  1.00  0.00           H  
HETATM   47  H21 UNL     1       6.493  -1.429   2.469  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.769  -1.528  -1.086  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.672  -0.765  -2.258  1.00  0.00           H  
HETATM   50  H24 UNL     1      -2.746   0.421  -2.477  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.486   1.450  -1.741  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   31
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   26
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   25
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   42   43
CONECT   16   17   17   18
CONECT   18   19   19   24
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22   23
CONECT   23   24   24   46
CONECT   24   47
CONECT   25   26   48   49
CONECT   26   50   51
END

HMDB0252320
     RDKit          3D
Fluanisone
 51 53  0  0  0  0  0  0  0  0999 V2000
   -5.5641   -1.9777    1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7603   -1.0273    0.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2247    0.0890    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5826    0.3194    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1002    1.4298   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2359    2.3247   -1.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    2.0764   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    0.9664   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    0.7512   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551    0.7063    0.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    0.5510    0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -0.2277   -0.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -0.0241   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -0.4926    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -0.2641   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4285   -0.7200    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.1976    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496   -0.6153    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3065   -0.1076   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615    0.0050   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.4055    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871   -0.2834   -0.2542 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238   -0.9114    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7828   -1.0143    1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.6022   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1536    0.5720   -1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621   -2.9160    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8682   -1.6567    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4747   -2.2439    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3032   -0.3448    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1469    1.6519   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5951    3.2103   -1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    2.7840   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.1952    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    1.5984    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    1.5911    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    0.1736    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979   -0.6119   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.0421   -0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    0.0233    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9279   -1.5786    0.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -0.8221   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    0.8112   -0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.2290   -1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9892    0.4064   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439   -1.2216    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929   -1.4287    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -1.5277   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -0.7655   -2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461    0.4210   -2.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    1.4502   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
  8  3  1  0
 26  9  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 19 44  1  0
 20 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
MD 2028	ChEMBL
R 2167	ChEMBL
R 2028	ChEMBL
Fluanisone dihydrochloride	MeSH
Haloanizone	MeSH
Fluanisone monohydrochloride	MeSH
Haloanisone	MeSH

Chemical Formula

C₂₁H₂₅FN₂O₂

Average Molecular Weight

356.441

Monoisotopic Molecular Weight

356.190006216

IUPAC Name

1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one

Traditional Name

fluanisone

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1N1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

InChI Identifier

InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3

InChI Key

IRYFCWPNDIUQOW-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
Phenylpiperazine
N-arylpiperazine
Phenylbutylamine
Butyrophenone
Aminophenyl ether
Methoxyaniline
Tertiary aliphatic/aromatic amine
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Benzoyl
Aniline or substituted anilines
Dialkylarylamine
Aryl alkyl ketone
Alkyl aryl ether
Halobenzene
N-alkylpiperazine
Fluorobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
1,4-diazinane
Gamma-aminoketone
Benzenoid
Piperazine
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Ether
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Amine
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	3.82	ALOGPS
logP	3.67	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	16.4	ChemAxon
pKa (Strongest Basic)	7.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.78 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	102.57 m³·mol⁻¹	ChemAxon
Polarizability	38.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.336	30932474
DeepCCS	[M-H]-	181.978	30932474
DeepCCS	[M-2H]-	216.064	30932474
DeepCCS	[M+Na]+	191.416	30932474
AllCCS	[M+H]+	187.2	32859911
AllCCS	[M+H-H2O]+	184.3	32859911
AllCCS	[M+NH4]+	189.9	32859911
AllCCS	[M+Na]+	190.7	32859911
AllCCS	[M-H]-	189.7	32859911
AllCCS	[M+Na-2H]-	189.7	32859911
AllCCS	[M+HCOO]-	189.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluanisone	COC1=CC=CC=C1N1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	3593.8	Standard polar	33892256
Fluanisone	COC1=CC=CC=C1N1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	2732.1	Standard non polar	33892256
Fluanisone	COC1=CC=CC=C1N1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1	2896.9	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 - Fluanisone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1931000000-d5d8d1992e620e8897ec	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluanisone 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 - Fluanisone , positive-QTOF	splash10-01b9-3911100000-7e103af3aff2bcfff723	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 10V, Positive-QTOF	splash10-0a4i-0109000000-49dc86a4e8a7604f1d28	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 20V, Positive-QTOF	splash10-0ar0-1779000000-1a3e3442c4d3f2521624	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 40V, Positive-QTOF	splash10-0gbc-5920000000-dca486915ff5e86abbcb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 10V, Negative-QTOF	splash10-0a4i-0009000000-be3abd9866b10c1cccce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 20V, Negative-QTOF	splash10-0a4i-0109000000-0352aee7c3726bb507cb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 40V, Negative-QTOF	splash10-002p-5902000000-534d2fd1d9f0daf37e16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 10V, Positive-QTOF	splash10-0a4i-0409000000-7d91830e5414b6ecce87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 20V, Positive-QTOF	splash10-0avi-0927000000-3f808c1b4e916e53393f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 40V, Positive-QTOF	splash10-00dj-2911000000-9d1d1dc3fd1372a25396	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 10V, Negative-QTOF	splash10-0a4i-0009000000-c593899c61dc93444609	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 20V, Negative-QTOF	splash10-0a70-0119000000-5d615ab6a98628c7d3cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluanisone 40V, Negative-QTOF	splash10-0udj-2679000000-9fa500d004d566f48698	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

DB13665

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fluanisone

METLIN ID

Not Available

PubChem Compound

15139

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 Fluanisone (HMDB0252320)

MOL for HMDB0252320 (Fluanisone)

3D MOL for HMDB0252320 (Fluanisone)

3D SDF for HMDB0252320 (Fluanisone)

3D-SDF for HMDB0252320 (Fluanisone)

PDB for HMDB0252320 (Fluanisone)

3D PDB for HMDB0252320 (Fluanisone)

SMILES for HMDB0252320 (Fluanisone)

INCHI for HMDB0252320 (Fluanisone)

Structure for HMDB0252320 (Fluanisone)

3D Structure for HMDB0252320 (Fluanisone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra