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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:59:10 UTC

Update Date

2021-09-26 22:54:41 UTC

HMDB ID

HMDB0245941

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-N-(2-Fluoroethyl)spiperone

Description

3-N-(2-Fluoroethyl)spiperone, also known as 18F-fesp, 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 very few articles have been published on 3-N-(2-Fluoroethyl)spiperone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-n-(2-fluoroethyl)spiperone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-N-(2-Fluoroethyl)spiperone 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


  Mrv1652309112100592D          

 32 35  0  0  0  0            999 V2000
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    1.8414    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  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  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END

HMDB0245941
     RDKit          3D
3-N-(2-Fluoroethyl)spiperone
 61 64  0  0  0  0  0  0  0  0999 V2000
    4.4718    1.2868   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.1744   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -1.0483   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -0.8782   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -0.0173    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    0.1030   -0.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -1.1385   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.0257   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    0.2424   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.9252    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    1.1912    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    1.1477   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    1.4677   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    1.5225   -1.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    2.0493   -2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    3.5781   -2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    3.9870   -2.7067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    1.2545   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.0612    0.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -1.0091    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -1.2890    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913   -2.3172    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -3.1189    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -2.8824    2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690   -1.8290    1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    0.1411    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090    1.3066    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    1.2680    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0646    0.0789    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3674    0.0942    1.3208 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3122   -1.0719    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846   -1.0597    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -1.5995    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -1.7136   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.8964   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -0.4471   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -0.4945    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.9822    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -1.8399   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -1.6467    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.8935   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -1.0952   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.8980    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    0.3092    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    2.0759   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    1.5201    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    1.5870   -3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497    1.8034   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    3.9510   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184    3.9038   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    2.1047    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    1.1546   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2355   -0.6917   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3505   -2.5241    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -3.9427    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -3.4958    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -1.6977    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517    2.2649   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0057    2.1854    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -2.0058    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -1.9507    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 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
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 11  6  1  0
 25 20  1  0
 32 26  1  0
 19  9  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
 32 61  1  0
M  END


  Mrv1652309112100592D          

 32 35  0  0  0  0            999 V2000
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    1.8414    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  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  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245941

> <DATABASE_NAME>
hmdb

> <SMILES>
FCCN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H29F2N3O2/c26-14-18-29-19-30(22-5-2-1-3-6-22)25(24(29)32)12-16-28(17-13-25)15-4-7-23(31)20-8-10-21(27)11-9-20/h1-3,5-6,8-11H,4,7,12-19H2

> <INCHI_KEY>
MNARAEXGMVEFDO-UHFFFAOYSA-N

> <FORMULA>
C25H29F2N3O2

> <MOLECULAR_WEIGHT>
441.523

> <EXACT_MASS>
441.222783512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
46.365200194641154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.494799772666666

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.396536815143914

> <JCHEM_PKA_STRONGEST_BASIC>
8.243205221325855

> <JCHEM_POLAR_SURFACE_AREA>
43.86000000000001

> <JCHEM_REFRACTIVITY>
120.6909

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245941
     RDKit          3D
3-N-(2-Fluoroethyl)spiperone
 61 64  0  0  0  0  0  0  0  0999 V2000
    4.4718    1.2868   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.1744   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -1.0483   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -0.8782   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -0.0173    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    0.1030   -0.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -1.1385   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.0257   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    0.2424   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.9252    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    1.1912    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    1.1477   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    1.4677   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    1.5225   -1.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    2.0493   -2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    3.5781   -2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    3.9870   -2.7067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    1.2545   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.0612    0.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -1.0091    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -1.2890    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913   -2.3172    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -3.1189    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -2.8824    2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690   -1.8290    1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    0.1411    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090    1.3066    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    1.2680    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0646    0.0789    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3674    0.0942    1.3208 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3122   -1.0719    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846   -1.0597    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -1.5995    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -1.7136   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.8964   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -0.4471   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -0.4945    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.9822    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -1.8399   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -1.6467    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.8935   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -1.0952   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.8980    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    0.3092    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    2.0759   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    1.5201    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    1.5870   -3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497    1.8034   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    3.9510   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184    3.9038   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    2.1047    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    1.1546   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2355   -0.6917   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3505   -2.5241    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -3.9427    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -3.4958    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -1.6977    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517    2.2649   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0057    2.1854    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -2.0058    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -1.9507    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 14 18  1  0
 18 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
  2 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 11  6  1  0
 25 20  1  0
 32 26  1  0
 19  9  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 24 56  1  0
 25 57  1  0
 27 58  1  0
 28 59  1  0
 31 60  1  0
 32 61  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       3.140   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.450   0.770   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.941  -1.941   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.465   2.016   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.941   3.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.910   4.625   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.386   6.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.892   6.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.923   5.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.447   3.801   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.246  -0.905   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.085  -2.437   0.000  0.00  0.00           C+0
HETATM   20  F   UNK     0      -2.331  -3.342   0.000  0.00  0.00           F+0
HETATM   21  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.760   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.300   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.070   3.437   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.300   4.771   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.610   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.380   4.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.920   4.771   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.690   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.920   2.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.380   2.104   0.000  0.00  0.00           C+0
HETATM   32  F   UNK     0      16.230   3.437   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7   11                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    9   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   29                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0245941
HETATM    1  O1  UNL     1       4.472   1.287  -0.534  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.965   0.174  -0.241  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.157  -1.048  -0.311  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.743  -0.878  -0.725  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.908  -0.017   0.167  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.545   0.103  -0.312  1.00  0.00           N  
HETATM    7  C5  UNL     1      -0.159  -1.138  -0.206  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.605  -1.026  -0.605  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.275   0.242  -0.139  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.449   0.925   0.891  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.076   1.191   0.372  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.434   1.148  -1.343  1.00  0.00           C  
HETATM   13  O2  UNL     1      -1.474   1.468  -2.062  1.00  0.00           O  
HETATM   14  N2  UNL     1      -3.797   1.523  -1.470  1.00  0.00           N  
HETATM   15  C11 UNL     1      -4.457   2.049  -2.642  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.383   3.578  -2.681  1.00  0.00           C  
HETATM   17  F1  UNL     1      -3.057   3.987  -2.707  1.00  0.00           F  
HETATM   18  C13 UNL     1      -4.362   1.254  -0.163  1.00  0.00           C  
HETATM   19  N3  UNL     1      -3.650   0.061   0.254  1.00  0.00           N  
HETATM   20  C14 UNL     1      -4.302  -1.009   0.897  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.649  -1.289   0.680  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.291  -2.317   1.321  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.623  -3.119   2.212  1.00  0.00           C  
HETATM   24  C18 UNL     1      -4.299  -2.882   2.458  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.669  -1.829   1.792  1.00  0.00           C  
HETATM   26  C20 UNL     1       6.380   0.141   0.173  1.00  0.00           C  
HETATM   27  C21 UNL     1       7.109   1.307   0.231  1.00  0.00           C  
HETATM   28  C22 UNL     1       8.450   1.268   0.620  1.00  0.00           C  
HETATM   29  C23 UNL     1       9.065   0.079   0.950  1.00  0.00           C  
HETATM   30  F2  UNL     1      10.367   0.094   1.321  1.00  0.00           F  
HETATM   31  C24 UNL     1       8.312  -1.072   0.883  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.985  -1.060   0.501  1.00  0.00           C  
HETATM   33  H1  UNL     1       4.286  -1.599   0.644  1.00  0.00           H  
HETATM   34  H2  UNL     1       4.644  -1.714  -1.083  1.00  0.00           H  
HETATM   35  H3  UNL     1       2.288  -1.896  -0.759  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.728  -0.447  -1.749  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.928  -0.494   1.175  1.00  0.00           H  
HETATM   38  H6  UNL     1       2.358   0.982   0.296  1.00  0.00           H  
HETATM   39  H7  UNL     1       0.296  -1.840  -0.969  1.00  0.00           H  
HETATM   40  H8  UNL     1      -0.034  -1.647   0.770  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.153  -1.894  -0.219  1.00  0.00           H  
HETATM   42  H10 UNL     1      -1.718  -1.095  -1.728  1.00  0.00           H  
HETATM   43  H11 UNL     1      -1.882   1.898   1.219  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.394   0.309   1.802  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.069   2.076  -0.330  1.00  0.00           H  
HETATM   46  H14 UNL     1       0.534   1.520   1.274  1.00  0.00           H  
HETATM   47  H15 UNL     1      -4.132   1.587  -3.574  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.550   1.803  -2.542  1.00  0.00           H  
HETATM   49  H17 UNL     1      -4.923   3.951  -1.805  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.818   3.904  -3.647  1.00  0.00           H  
HETATM   51  H19 UNL     1      -4.153   2.105   0.546  1.00  0.00           H  
HETATM   52  H20 UNL     1      -5.451   1.155  -0.181  1.00  0.00           H  
HETATM   53  H21 UNL     1      -6.235  -0.692  -0.018  1.00  0.00           H  
HETATM   54  H22 UNL     1      -7.351  -2.524   1.138  1.00  0.00           H  
HETATM   55  H23 UNL     1      -6.139  -3.943   2.724  1.00  0.00           H  
HETATM   56  H24 UNL     1      -3.757  -3.496   3.150  1.00  0.00           H  
HETATM   57  H25 UNL     1      -2.605  -1.698   2.053  1.00  0.00           H  
HETATM   58  H26 UNL     1       6.652   2.265  -0.024  1.00  0.00           H  
HETATM   59  H27 UNL     1       9.006   2.185   0.661  1.00  0.00           H  
HETATM   60  H28 UNL     1       8.810  -2.006   1.145  1.00  0.00           H  
HETATM   61  H29 UNL     1       6.390  -1.951   0.446  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   11
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   12   19
CONECT   10   11   43   44
CONECT   11   45   46
CONECT   12   13   13   14
CONECT   14   15   18
CONECT   15   16   47   48
CONECT   16   17   49   50
CONECT   18   19   51   52
CONECT   19   20
CONECT   20   21   21   25
CONECT   21   22   53
CONECT   22   23   23   54
CONECT   23   24   55
CONECT   24   25   25   56
CONECT   25   57
CONECT   26   27   27   32
CONECT   27   28   58
CONECT   28   29   29   59
CONECT   29   30   31
CONECT   31   32   32   60
CONECT   32   61
END

HMDB0245941
     RDKit          3D
3-N-(2-Fluoroethyl)spiperone
 61 64  0  0  0  0  0  0  0  0999 V2000
    4.4718    1.2868   -0.5340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    0.1744   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -1.0483   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -0.8782   -0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -0.0173    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    0.1030   -0.3122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -1.1385   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.0257   -0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2752    0.2424   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.9252    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4343    1.1477   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    1.4677   -2.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7969    1.5225   -1.4695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4569    2.0493   -2.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3827    3.5781   -2.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    3.9870   -2.7067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    1.2545   -0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.0612    0.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016   -1.0091    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6494   -1.2890    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2913   -2.3172    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -3.1189    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2988   -2.8824    2.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690   -1.8290    1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    0.1411    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1090    1.3066    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    1.2680    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0646    0.0789    0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3674    0.0942    1.3208 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3122   -1.0719    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846   -1.0597    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856   -1.5995    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -1.7136   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -1.8964   -0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -0.4471   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9280   -0.4945    1.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582    0.9822    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959   -1.8399   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0341   -1.6467    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -1.8935   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -1.0952   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.8980    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    0.3092    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    2.0759   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337    1.5201    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    1.5870   -3.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5497    1.8034   -2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    3.9510   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8184    3.9038   -3.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    2.1047    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4515    1.1546   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2355   -0.6917   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3505   -2.5241    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -3.9427    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7573   -3.4958    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -1.6977    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517    2.2649   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0057    2.1854    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -2.0058    1.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3904   -1.9507    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
18F-FESP	HMDB
3-(2'-Fluoroethyl)spiperone	HMDB
FESP	HMDB

Chemical Formula

C₂₅H₂₉F₂N₃O₂

Average Molecular Weight

441.523

Monoisotopic Molecular Weight

441.222783512

IUPAC Name

3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Traditional Name

3-(2-fluoroethyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

CAS Registry Number

Not Available

SMILES

FCCN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O

InChI Identifier

InChI=1S/C25H29F2N3O2/c26-14-18-29-19-30(22-5-2-1-3-6-22)25(24(29)32)12-16-28(17-13-25)15-4-7-23(31)20-8-10-21(27)11-9-20/h1-3,5-6,8-11H,4,7,12-19H2

InChI Key

MNARAEXGMVEFDO-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
Butyrophenone
Phenylbutylamine
Phenylimidazolidine
Alpha-amino acid or derivatives
Azaspirodecane
Benzoyl
Aryl alkyl ketone
Dialkylarylamine
Aniline or substituted anilines
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Gamma-aminoketone
Imidazolidinone
Piperidine
Tertiary carboxylic acid amide
Imidazolidine
Lactam
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxamide group
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organohalogen compound
Alkyl fluoride
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Hydrocarbon derivative
Alkyl halide
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.47	ALOGPS
logP	3.49	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	16.4	ChemAxon
pKa (Strongest Basic)	8.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.86 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.69 m³·mol⁻¹	ChemAxon
Polarizability	46.37 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.982	30932474
DeepCCS	[M-H]-	199.624	30932474
DeepCCS	[M-2H]-	233.335	30932474
DeepCCS	[M+Na]+	208.564	30932474
AllCCS	[M+H]+	203.6	32859911
AllCCS	[M+H-H2O]+	201.5	32859911
AllCCS	[M+NH4]+	205.5	32859911
AllCCS	[M+Na]+	206.1	32859911
AllCCS	[M-H]-	201.2	32859911
AllCCS	[M+Na-2H]-	201.9	32859911
AllCCS	[M+HCOO]-	202.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-N-(2-Fluoroethyl)spiperone	FCCN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O	4027.7	Standard polar	33892256
3-N-(2-Fluoroethyl)spiperone	FCCN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O	3555.0	Standard non polar	33892256
3-N-(2-Fluoroethyl)spiperone	FCCN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O	3455.4	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 - 3-N-(2-Fluoroethyl)spiperone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2951200000-3fce31d9e278f345d1df	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-N-(2-Fluoroethyl)spiperone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-N-(2-Fluoroethyl)spiperone 10V, Positive-QTOF	splash10-0006-0000900000-08dce17dd9ab379cb332	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-N-(2-Fluoroethyl)spiperone 20V, Positive-QTOF	splash10-0006-0103900000-e3ae583cb52c90e9ff77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-N-(2-Fluoroethyl)spiperone 40V, Positive-QTOF	splash10-00dj-2910100000-d44024dfc18c18a36d71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-N-(2-Fluoroethyl)spiperone 10V, Negative-QTOF	splash10-00dl-1000900000-db8a0dedf9a4a4aee74f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-N-(2-Fluoroethyl)spiperone 20V, Negative-QTOF	splash10-0006-0001900000-d6ce9e7dcd239892e400	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-N-(2-Fluoroethyl)spiperone 40V, Negative-QTOF	splash10-000e-0039100000-c70f38912454dca568af	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

114445

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129198

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 3-N-(2-Fluoroethyl)spiperone (HMDB0245941)

MOL for HMDB0245941 (3-N-(2-Fluoroethyl)spiperone)

3D MOL for HMDB0245941 (3-N-(2-Fluoroethyl)spiperone)

3D SDF for HMDB0245941 (3-N-(2-Fluoroethyl)spiperone)

3D-SDF for HMDB0245941 (3-N-(2-Fluoroethyl)spiperone)

PDB for HMDB0245941 (3-N-(2-Fluoroethyl)spiperone)

3D PDB for HMDB0245941 (3-N-(2-Fluoroethyl)spiperone)

SMILES for HMDB0245941 (3-N-(2-Fluoroethyl)spiperone)

INCHI for HMDB0245941 (3-N-(2-Fluoroethyl)spiperone)

Structure for HMDB0245941 (3-N-(2-Fluoroethyl)spiperone)

3D Structure for HMDB0245941 (3-N-(2-Fluoroethyl)spiperone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra