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Showing metabocard for 3-N-Methylspiperone (HMDB0245942)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:59:13 UTC
Update Date2021-09-26 22:54:41 UTC
HMDB IDHMDB0245942
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-N-Methylspiperone
Description3-N-Methylspiperone, also known as N-methylspiroperidol, 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-Methylspiperone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-n-methylspiperone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-N-Methylspiperone 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245942 (3-N-Methylspiperone)


  Mrv1652309112100592D          

 30 33  0  0  0  0            999 V2000
   -0.6674   -0.4849    0.0000 C   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
    1.2695    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
    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
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945   -1.0164    0.0000 F   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
  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
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  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
  5 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245942 (3-N-Methylspiperone)

HMDB0245942
     RDKit          3D
3-N-Methylspiperone
 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.1215   -2.5083    2.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -1.6936    1.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -1.8053    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.4150   -0.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    0.3779   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9836    0.0945    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1040    0.8220   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    1.8999   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    2.1991   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    1.4600   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.2618   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    1.0331   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.9947   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    0.0356   -0.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.8309   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -0.0139    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    0.5892   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    1.3756    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    2.5315    0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    0.8773    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132   -0.3506   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5206   -0.7983   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826    0.0139    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7590   -0.4348    0.5068 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211    1.2557    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246    1.6742    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -0.7480   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.2944   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -0.6322    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -0.2169    2.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -2.0571    3.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -3.5518    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -2.4315    3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -2.5215   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -2.1686    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379   -0.7613    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0441    0.5281    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8733    2.5026   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524    3.0354   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    1.7206   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    1.9047    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    1.1849   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    0.9603    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    2.0138   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -1.2675    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -1.6659   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.7926    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -0.6642    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718    1.2579   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -0.2033   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -1.0199   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7624   -1.7682   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8490    1.9203    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    2.6557    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -1.6558   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -0.2509   -2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -1.5883   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -2.1311   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 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  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 11 29  1  0
 29 30  2  0
 29  2  1  0
 10  5  1  0
 28 11  1  0
 26 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
M  END
Download

3D SDF for HMDB0245942 (3-N-Methylspiperone)


  Mrv1652309112100592D          

 30 33  0  0  0  0            999 V2000
   -0.6674   -0.4849    0.0000 C   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
    1.2695    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
    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
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8695   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4570   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6320   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945   -1.0164    0.0000 F   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
  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
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  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
  5 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245942

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3

> <INCHI_KEY>
QHJLPOSPWKZACG-UHFFFAOYSA-N

> <FORMULA>
C24H28FN3O2

> <MOLECULAR_WEIGHT>
409.505

> <EXACT_MASS>
409.216555317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.68579897647011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.293810010666665

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.396536815144156

> <JCHEM_PKA_STRONGEST_BASIC>
8.243208014348976

> <JCHEM_POLAR_SURFACE_AREA>
43.86

> <JCHEM_REFRACTIVITY>
116.09070000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylspiperone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245942 (3-N-Methylspiperone)

HMDB0245942
     RDKit          3D
3-N-Methylspiperone
 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.1215   -2.5083    2.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400   -1.6936    1.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094   -1.8053    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067   -0.4150   -0.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7056    0.3779   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9836    0.0945    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1040    0.8220   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0104    1.8999   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7711    2.1991   -1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    1.4600   -1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692   -0.2618   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    1.0331   -0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.9947   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    0.0356   -0.8274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -0.8309   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -0.0139    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    0.5892   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889    1.3756    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    2.5315    0.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8364    0.8773    0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2132   -0.3506   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5206   -0.7983   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4826    0.0139    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7590   -0.4348    0.5068 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211    1.2557    0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8246    1.6742    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -0.7480   -1.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -1.2944   -0.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -0.6322    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -0.2169    2.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -2.0571    3.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852   -3.5518    2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2304   -2.4315    3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -2.5215   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901   -2.1686    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379   -0.7613    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0441    0.5281    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8733    2.5026   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524    3.0354   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    1.7206   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813    1.9047    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940    1.1849   -1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563    0.9603    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    2.0138   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8690   -1.2675    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345   -1.6659   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838    0.7926    1.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -0.6642    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7718    1.2579   -1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -0.2033   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5074   -1.0199   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7624   -1.7682   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8490    1.9203    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    2.6557    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418   -1.6558   -1.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012   -0.2509   -2.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -1.5883   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -2.1311   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 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  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 11 29  1  0
 29 30  2  0
 29  2  1  0
 10  5  1  0
 28 11  1  0
 26 20  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  6 36  1  0
  7 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 21 51  1  0
 22 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
M  END
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PDB for HMDB0245942 (3-N-Methylspiperone)

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      -1.246  -0.905   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.000   0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.465   2.016   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.941  -1.941   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.450   0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.760  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.070  -1.897   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.300  -3.231   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.610  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.380  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.920  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.690  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.920  -3.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.380  -3.231   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0      16.230  -1.897   0.000  0.00  0.00           F+0
HETATM   25  C   UNK     0       1.941   3.481   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.910   4.625   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.386   6.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.892   6.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.923   5.265   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.447   3.801   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6    8   12                                             
CONECT    6    5    2    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    5                                                       
CONECT   13   10   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25    4   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END
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3D PDB for HMDB0245942 (3-N-Methylspiperone)

COMPND    HMDB0245942
HETATM    1  C1  UNL     1      -3.122  -2.508   2.729  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.940  -1.694   1.544  1.00  0.00           N  
HETATM    3  C2  UNL     1      -3.709  -1.805   0.293  1.00  0.00           C  
HETATM    4  N2  UNL     1      -3.607  -0.415  -0.154  1.00  0.00           N  
HETATM    5  C3  UNL     1      -4.706   0.378  -0.485  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.984   0.094   0.032  1.00  0.00           C  
HETATM    7  C5  UNL     1      -7.104   0.822  -0.268  1.00  0.00           C  
HETATM    8  C6  UNL     1      -7.010   1.900  -1.122  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.771   2.199  -1.642  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.636   1.460  -1.336  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.169  -0.262  -0.072  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.576   1.033  -0.370  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.083   0.995  -0.026  1.00  0.00           C  
HETATM   14  N3  UNL     1       0.602   0.036  -0.827  1.00  0.00           N  
HETATM   15  C12 UNL     1       1.431  -0.831  -0.030  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.569  -0.014   0.529  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.401   0.589  -0.583  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.489   1.376   0.024  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.207   2.532   0.459  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.836   0.877   0.135  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.213  -0.351  -0.301  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.521  -0.798  -0.182  1.00  0.00           C  
HETATM   23  C19 UNL     1       8.483   0.014   0.395  1.00  0.00           C  
HETATM   24  F1  UNL     1       9.759  -0.435   0.507  1.00  0.00           F  
HETATM   25  C20 UNL     1       8.121   1.256   0.842  1.00  0.00           C  
HETATM   26  C21 UNL     1       6.825   1.674   0.712  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.253  -0.748  -1.652  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.480  -1.294  -0.975  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.992  -0.632   1.358  1.00  0.00           C  
HETATM   30  O2  UNL     1      -1.259  -0.217   2.259  1.00  0.00           O  
HETATM   31  H1  UNL     1      -3.990  -2.057   3.275  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.385  -3.552   2.457  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.230  -2.431   3.369  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.224  -2.521  -0.395  1.00  0.00           H  
HETATM   35  H5  UNL     1      -4.690  -2.169   0.516  1.00  0.00           H  
HETATM   36  H6  UNL     1      -6.038  -0.761   0.717  1.00  0.00           H  
HETATM   37  H7  UNL     1      -8.044   0.528   0.179  1.00  0.00           H  
HETATM   38  H8  UNL     1      -7.873   2.503  -1.384  1.00  0.00           H  
HETATM   39  H9  UNL     1      -5.652   3.035  -2.314  1.00  0.00           H  
HETATM   40  H10 UNL     1      -3.677   1.721  -1.765  1.00  0.00           H  
HETATM   41  H11 UNL     1      -1.981   1.905   0.139  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.494   1.185  -1.502  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.156   0.960   1.019  1.00  0.00           H  
HETATM   44  H14 UNL     1       0.283   2.014  -0.380  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.869  -1.268   0.797  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.834  -1.666  -0.659  1.00  0.00           H  
HETATM   47  H17 UNL     1       2.184   0.793   1.154  1.00  0.00           H  
HETATM   48  H18 UNL     1       3.244  -0.664   1.132  1.00  0.00           H  
HETATM   49  H19 UNL     1       2.772   1.258  -1.219  1.00  0.00           H  
HETATM   50  H20 UNL     1       3.757  -0.203  -1.237  1.00  0.00           H  
HETATM   51  H21 UNL     1       5.507  -1.020  -0.752  1.00  0.00           H  
HETATM   52  H22 UNL     1       7.762  -1.768  -0.542  1.00  0.00           H  
HETATM   53  H23 UNL     1       8.849   1.920   1.301  1.00  0.00           H  
HETATM   54  H24 UNL     1       6.510   2.656   1.057  1.00  0.00           H  
HETATM   55  H25 UNL     1       0.342  -1.656  -1.968  1.00  0.00           H  
HETATM   56  H26 UNL     1      -0.501  -0.251  -2.626  1.00  0.00           H  
HETATM   57  H27 UNL     1      -2.159  -1.588  -1.827  1.00  0.00           H  
HETATM   58  H28 UNL     1      -1.186  -2.131  -0.337  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   29
CONECT    3    4   34   35
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   36
CONECT    7    8    8   37
CONECT    8    9   38
CONECT    9   10   10   39
CONECT   10   40
CONECT   11   12   28   29
CONECT   12   13   41   42
CONECT   13   14   43   44
CONECT   14   15   27
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   49   50
CONECT   18   19   19   20
CONECT   20   21   21   26
CONECT   21   22   51
CONECT   22   23   23   52
CONECT   23   24   25
CONECT   25   26   26   53
CONECT   26   54
CONECT   27   28   55   56
CONECT   28   57   58
CONECT   29   30   30
END
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SMILES for HMDB0245942 (3-N-Methylspiperone)

CN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O
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INCHI for HMDB0245942 (3-N-Methylspiperone)

InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-MethylspiroperidolHMDB
Chemical FormulaC24H28FN3O2
Average Molecular Weight409.505
Monoisotopic Molecular Weight409.216555317
IUPAC Name8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Traditional NameN-methylspiperone
CAS Registry NumberNot Available
SMILES
CN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O
InChI Identifier
InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3
InChI KeyQHJLPOSPWKZACG-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-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
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Tertiary amine
  • Carboxamide group
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organohalogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Organofluoride
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.29ALOGPS
logP3.29ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)16.4ChemAxon
pKa (Strongest Basic)8.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.86 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity116.09 m³·mol⁻¹ChemAxon
Polarizability44.69 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+195.46830932474
DeepCCS[M-H]-193.1130932474
DeepCCS[M-2H]-227.23430932474
DeepCCS[M+Na]+202.46230932474
AllCCS[M+H]+199.632859911
AllCCS[M+H-H2O]+197.232859911
AllCCS[M+NH4]+201.832859911
AllCCS[M+Na]+202.532859911
AllCCS[M-H]-197.532859911
AllCCS[M+Na-2H]-198.132859911
AllCCS[M+HCOO]-198.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-N-MethylspiperoneCN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O4167.5Standard polar33892256
3-N-MethylspiperoneCN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O3452.5Standard non polar33892256
3-N-MethylspiperoneCN1CN(C2=CC=CC=C2)C2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C1=O3426.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-N-Methylspiperone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0kmi-5970000000-6bdb99c6679db57347ad2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-N-Methylspiperone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-N-Methylspiperone 10V, Positive-QTOFsplash10-03di-0000900000-53d69f84dba2f472ef122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-N-Methylspiperone 20V, Positive-QTOFsplash10-03di-0104900000-2666ab82331191c6a93e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-N-Methylspiperone 40V, Positive-QTOFsplash10-01ba-1932000000-d64368ba0eacde0373152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-N-Methylspiperone 10V, Negative-QTOFsplash10-0a4i-0000900000-ea815915d93dbecd3c102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-N-Methylspiperone 20V, Negative-QTOFsplash10-0a4i-0003900000-a5c288a379c817b4e8352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-N-Methylspiperone 40V, Negative-QTOFsplash10-0f83-2239000000-18eda36358c9c32057e02021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID106447
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkN-Methylspiperone
METLIN IDNot Available
PubChem Compound119146
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]