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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:55:02 UTC

Update Date

2021-09-26 23:16:53 UTC

HMDB ID

HMDB0259370

Secondary Accession Numbers

None

Metabolite Identification

Common Name

n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide

Description

N-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on N-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide 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


  Mrv1652309112123552D          

 26 29  0  0  0  0            999 V2000
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   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
    0.0000   -0.0000    0.0000 C   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 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    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    1.9277    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
    3.7445   -1.0164    0.0000 O   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
    6.2195   -1.0164    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
    6.2195   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.7309    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 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  1  0  0  0  0
 13 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0259370
     RDKit          3D
n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]a...
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.1586   -0.3390   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -0.3960   -0.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.0300    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.0578    1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -1.6355   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -0.7673    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.8319    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -0.0001    1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    0.8849    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756    0.9027   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    0.0914   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.1695    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.6854    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    2.2646   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    1.8615    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    1.9122   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    3.2788   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    3.8464    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    2.7817    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.4398    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.3072   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -1.7017   -0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -2.3513    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -3.7978    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -3.5800   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -2.3388   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.3533   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.0369   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -1.3575   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -2.6478    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -1.7156   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.4970    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    0.0054    2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    1.5414    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    1.5821   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    0.1135   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -0.0887    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    1.9341   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    2.1260    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    1.9170   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    3.3980   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    1.1163   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    1.7571   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    3.8631   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218    3.2293   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    4.6043    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    4.4362    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    0.4048    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    0.0118    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    0.0309   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -2.3153    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -1.9864    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -4.3787    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -4.2231    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -3.3660    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -4.4323   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.7266   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -1.7111   -1.4085 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11  6  1  0
 21 12  1  0
 26 22  1  0
 19 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
M  END


  Mrv1652309112123552D          

 26 29  0  0  0  0            999 V2000
    4.1570    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   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
    0.0000   -0.0000    0.0000 C   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 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    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400    1.9277    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
    3.7445   -1.0164    0.0000 O   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
    6.2195   -1.0164    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
    6.2195   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.7309    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 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  1  0  0  0  0
 13 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259370

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3

> <INCHI_KEY>
PGZRDDYTKFZSFR-UHFFFAOYSA-N

> <FORMULA>
C22H32N2O2

> <MOLECULAR_WEIGHT>
356.51

> <EXACT_MASS>
356.246378278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.31934168466863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.6034946996666664

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.76691968557466

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
104.43240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0259370
     RDKit          3D
n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]a...
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.1586   -0.3390   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -0.3960   -0.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.0300    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.0578    1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -1.6355   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -0.7673    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.8319    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -0.0001    1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    0.8849    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756    0.9027   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    0.0914   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.1695    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.6854    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    2.2646   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    1.8615    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    1.9122   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    3.2788   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    3.8464    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    2.7817    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.4398    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.3072   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -1.7017   -0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -2.3513    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -3.7978    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -3.5800   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -2.3388   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.3533   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.0369   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -1.3575   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -2.6478    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -1.7156   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.4970    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    0.0054    2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    1.5414    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    1.5821   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    0.1135   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -0.0887    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    1.9341   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    2.1260    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    1.9170   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    3.3980   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    1.1163   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    1.7571   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    3.8631   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218    3.2293   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    4.6043    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    4.4362    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    0.4048    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    0.0118    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    0.0309   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -2.3153    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -1.9864    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -4.3787    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -4.2231    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -3.3660    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -4.4323   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.7266   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -1.7111   -1.4085 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
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11  6  1  0
 21 12  1  0
 26 22  1  0
 19 15  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  0
 14 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 23 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  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       7.760   2.104   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.990   0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+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  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       5.450   3.437   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.823   4.844   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.968   5.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.302   5.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.981   3.598   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.760  -0.564   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.990  -1.897   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.070  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.610  -1.897   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  C   UNK     0      11.610  -4.565   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.070  -4.565   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.300  -3.231   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   11                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    6   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18    2   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0259370
HETATM    1  C1  UNL     1       1.159  -0.339  -1.633  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.017  -0.396  -0.203  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.004  -1.030   0.581  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.849  -1.058   1.833  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.185  -1.635  -0.071  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.362  -0.767   0.242  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.969  -0.832   1.472  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.036  -0.000   1.683  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.530   0.885   0.743  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.876   0.903  -0.481  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.800   0.091  -0.745  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.137   0.170   0.448  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.013   1.685   0.410  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.117   2.265  -0.407  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.455   1.862   0.125  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.417   1.912  -1.059  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.005   3.279  -0.912  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.390   3.846   0.322  1.00  0.00           C  
HETATM   19  O2  UNL     1      -2.919   2.782   1.031  1.00  0.00           O  
HETATM   20  C17 UNL     1      -2.524   0.440   0.647  1.00  0.00           C  
HETATM   21  C18 UNL     1      -1.442  -0.307  -0.123  1.00  0.00           C  
HETATM   22  N2  UNL     1      -1.538  -1.702  -0.051  1.00  0.00           N  
HETATM   23  C19 UNL     1      -1.567  -2.351   1.198  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.862  -3.798   0.804  1.00  0.00           C  
HETATM   25  C21 UNL     1      -2.904  -3.580  -0.294  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.375  -2.339  -1.004  1.00  0.00           C  
HETATM   27  H1  UNL     1       1.943   0.353  -1.981  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.215   0.037  -2.122  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.375  -1.358  -2.073  1.00  0.00           H  
HETATM   30  H4  UNL     1       3.336  -2.648   0.366  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.088  -1.716  -1.154  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.644  -1.497   2.259  1.00  0.00           H  
HETATM   33  H7  UNL     1       6.564   0.005   2.640  1.00  0.00           H  
HETATM   34  H8  UNL     1       7.384   1.541   0.941  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.220   1.582  -1.259  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.304   0.114  -1.696  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.057  -0.089   1.546  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.982   1.934  -0.030  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.019   2.126   1.449  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.993   1.917  -1.459  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.014   3.398  -0.396  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.205   1.116  -0.934  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.889   1.757  -2.004  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.709   3.863  -1.810  1.00  0.00           H  
HETATM   45  H19 UNL     1      -5.122   3.229  -0.802  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.614   4.604   0.068  1.00  0.00           H  
HETATM   47  H21 UNL     1      -4.149   4.436   0.909  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.343   0.405   1.748  1.00  0.00           H  
HETATM   49  H23 UNL     1      -3.504   0.012   0.427  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.566   0.031  -1.178  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.574  -2.315   1.720  1.00  0.00           H  
HETATM   52  H26 UNL     1      -2.376  -1.986   1.877  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.270  -4.379   1.650  1.00  0.00           H  
HETATM   54  H28 UNL     1      -0.966  -4.223   0.346  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.881  -3.366   0.173  1.00  0.00           H  
HETATM   56  H30 UNL     1      -2.999  -4.432  -0.966  1.00  0.00           H  
HETATM   57  H31 UNL     1      -1.754  -2.727  -1.863  1.00  0.00           H  
HETATM   58  H32 UNL     1      -3.174  -1.711  -1.408  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   12
CONECT    3    4    4    5
CONECT    5    6   30   31
CONECT    6    7    7   11
CONECT    7    8   32
CONECT    8    9    9   33
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   36
CONECT   12   13   21   37
CONECT   13   14   38   39
CONECT   14   15   40   41
CONECT   15   16   19   20
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   20   21   48   49
CONECT   21   22   50
CONECT   22   23   26
CONECT   23   24   51   52
CONECT   24   25   53   54
CONECT   25   26   55   56
CONECT   26   57   58
END

HMDB0259370
     RDKit          3D
n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]a...
 58 61  0  0  0  0  0  0  0  0999 V2000
    1.1586   -0.3390   -1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -0.3960   -0.2028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -1.0300    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.0578    1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -1.6355   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3618   -0.7673    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -0.8319    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -0.0001    1.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    0.8849    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8756    0.9027   -0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    0.0914   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.1695    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    1.6854    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174    2.2646   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4551    1.8615    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    1.9122   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051    3.2788   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898    3.8464    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9194    2.7817    1.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.4398    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.3072   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -1.7017   -0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5669   -2.3513    1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8619   -3.7978    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -3.5800   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3745   -2.3388   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.3533   -1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145    0.0369   -2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3755   -1.3575   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360   -2.6478    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883   -1.7156   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.4970    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    0.0054    2.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    1.5414    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    1.5821   -1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3045    0.1135   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -0.0887    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817    1.9341   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    2.1260    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932    1.9170   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    3.3980   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050    1.1163   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    1.7571   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    3.8631   -1.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1218    3.2293   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6142    4.6043    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492    4.4362    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434    0.4048    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    0.0118    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    0.0309   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -2.3153    1.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758   -1.9864    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -4.3787    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657   -4.2231    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8807   -3.3660    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -4.4323   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.7266   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -1.7111   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  1 28  1  0
  1 29  1  0
  5 30  1  0
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  7 32  1  0
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 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₂H₃₂N₂O₂

Average Molecular Weight

356.51

Monoisotopic Molecular Weight

356.246378278

IUPAC Name

N-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide

Traditional Name

N-methyl-2-phenyl-N-[7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide

CAS Registry Number

Not Available

SMILES

CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-12-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3

InChI Key

PGZRDDYTKFZSFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
N-alkylpyrrolidine
Pyrrolidine
Tertiary carboxylic acid amide
Tetrahydrofuran
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
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	2.82	ALOGPS
logP	2.6	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.43 m³·mol⁻¹	ChemAxon
Polarizability	40.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.769	30932474
DeepCCS	[M-H]-	180.326	30932474
DeepCCS	[M-2H]-	214.42	30932474
DeepCCS	[M+Na]+	190.165	30932474
AllCCS	[M+H]+	190.3	32859911
AllCCS	[M+H-H2O]+	187.7	32859911
AllCCS	[M+NH4]+	192.8	32859911
AllCCS	[M+Na]+	193.5	32859911
AllCCS	[M-H]-	186.9	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	187.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide	CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)CC1=CC=CC=C1	3605.6	Standard polar	33892256
n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide	CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)CC1=CC=CC=C1	2775.3	Standard non polar	33892256
n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide	CN(C1CCC2(CCCO2)CC1N1CCCC1)C(=O)CC1=CC=CC=C1	2855.7	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 - n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9241000000-6d81c3c73bb50c80d633	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

3845645

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4656409

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 n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide (HMDB0259370)

MOL for HMDB0259370 (n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide)

3D MOL for HMDB0259370 (n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide)

3D SDF for HMDB0259370 (n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide)

3D-SDF for HMDB0259370 (n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide)

PDB for HMDB0259370 (n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide)

3D PDB for HMDB0259370 (n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide)

SMILES for HMDB0259370 (n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide)

INCHI for HMDB0259370 (n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide)

Structure for HMDB0259370 (n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide)

3D Structure for HMDB0259370 (n-Methyl-2-phenyl-n-[(5r,7s,8s)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]dec-8-yl]acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra