Hmdb loader

Showing metabocard for Sameridine (HMDB0257473)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:27:59 UTC
Update Date2021-09-26 23:13:52 UTC
HMDB IDHMDB0257473
Secondary Accession NumbersNone
Metabolite Identification
Common NameSameridine
DescriptionN-ethyl-1-hexyl-N-methyl-4-phenylpiperidine-4-carboxamide belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review very few articles have been published on N-ethyl-1-hexyl-N-methyl-4-phenylpiperidine-4-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sameridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sameridine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257473 (Sameridine)


  Mrv1652309112120282D          

 24 25  0  0  0  0            999 V2000
    1.0622   -5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201   -5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -5.8664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635   -6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635   -4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6025   -5.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -4.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8143   -4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641   -5.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397   -5.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -4.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -3.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278   -3.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650   -2.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895   -2.9425    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
Download

3D MOL for HMDB0257473 (Sameridine)

HMDB0257473
     RDKit          3D
Sameridine
 58 59  0  0  0  0  0  0  0  0999 V2000
    6.9359    1.5862    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664    0.1766    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    0.0260    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -1.3392   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -1.5014    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974   -0.4770   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.7080   -0.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.3599    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    0.7474    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    0.1568   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    1.2721   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    2.4547   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    1.0478   -1.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653   -0.2763   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608    2.1619   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331    2.5250   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -0.7073    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -0.0475    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -0.7663    2.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -2.1504    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -2.7946    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -2.0601    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.4138   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -0.0728   -1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    2.3033    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.7235    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    1.6334    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923   -0.5710    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249    0.0716   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    0.1590    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.7782   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -1.4037   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -2.1387    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -2.5488   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -1.5010    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    0.5301   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -0.4354   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -1.2713    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590   -0.0110    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    1.6124   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247    1.0126    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816   -0.6862   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -0.1941   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -1.0202   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    3.0188   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252    1.9560   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018    1.7536   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    2.6961    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    3.4821   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    1.0360    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -0.2527    3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426   -2.7128    3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -3.8689    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -2.5888   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -1.5010   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    0.0270   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    1.0007   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -0.5689   -2.7923 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
 24  7  1  0
 22 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
M  END
Download

3D SDF for HMDB0257473 (Sameridine)


  Mrv1652309112120282D          

 24 25  0  0  0  0            999 V2000
    1.0622   -5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201   -5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -5.8664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635   -6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635   -4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6025   -5.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9898   -4.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8143   -4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2515   -4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641   -5.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0397   -5.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -4.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8991   -3.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278   -3.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033   -3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2650   -2.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0895   -2.9425    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257473

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCN1CCC(CC1)(C(=O)N(C)CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34N2O/c1-4-6-7-11-16-23-17-14-21(15-18-23,20(24)22(3)5-2)19-12-9-8-10-13-19/h8-10,12-13H,4-7,11,14-18H2,1-3H3

> <INCHI_KEY>
TYWUGCGYWNSRPS-UHFFFAOYSA-N

> <FORMULA>
C21H34N2O

> <MOLECULAR_WEIGHT>
330.516

> <EXACT_MASS>
330.267113723

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.037814865543076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-ethyl-1-hexyl-N-methyl-4-phenylpiperidine-4-carboxamide

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.163352202333335

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.475586196827217

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
102.40580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sameridine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0257473 (Sameridine)

HMDB0257473
     RDKit          3D
Sameridine
 58 59  0  0  0  0  0  0  0  0999 V2000
    6.9359    1.5862    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6664    0.1766    0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    0.0260    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -1.3392   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -1.5014    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974   -0.4770   -0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.7080   -0.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.3599    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    0.7474    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5142    0.1568   -0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    1.2721   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1219    2.4547   -0.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697    1.0478   -1.2085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653   -0.2763   -1.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608    2.1619   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5331    2.5250   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -0.7073    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343   -0.0475    1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -0.7663    2.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213   -2.1504    2.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741   -2.7946    1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -2.0601    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -0.4138   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4294   -0.0728   -1.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4412    2.3033    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.7235    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4141    1.6334    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923   -0.5710    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0249    0.0716   -0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    0.1590    1.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    0.7782   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -1.4037   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -2.1387    0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -2.5488   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -1.5010    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    0.5301   -0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -0.4354   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442   -1.2713    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590   -0.0110    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252    1.6124   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247    1.0126    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8816   -0.6862   -0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189   -0.1941   -2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5131   -1.0202   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    3.0188   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3252    1.9560   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3018    1.7536   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9611    2.6961    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    3.4821   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    1.0360    1.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -0.2527    3.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0426   -2.7128    3.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -3.8689    1.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213   -2.5888   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151   -1.5010   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397    0.0270   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    1.0007   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -0.5689   -2.7923 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
 24  7  1  0
 22 17  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  0
  6 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
M  END
Download

PDB for HMDB0257473 (Sameridine)

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       1.983 -10.951   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.316 -11.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.650 -10.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.984 -11.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.317 -10.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.651 -11.721   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.985 -10.951   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.319 -11.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.652 -10.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.652  -9.411   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.319  -8.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.985  -9.411   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.191  -9.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.914  -7.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.453  -7.943   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.269  -9.249   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.546 -10.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.007 -10.663   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.468  -8.105   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.745  -7.244   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      12.745  -6.745   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      11.206  -6.691   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.561  -5.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.100  -5.493   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13   19                                             
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   10   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END
Download

3D PDB for HMDB0257473 (Sameridine)

COMPND    HMDB0257473
HETATM    1  C1  UNL     1       6.936   1.586   1.004  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.666   0.177   0.471  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.145   0.026   0.489  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.779  -1.339  -0.019  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.280  -1.501   0.015  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.597  -0.477  -0.853  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.167  -0.708  -0.783  1.00  0.00           N  
HETATM    8  C7  UNL     1       0.716  -0.360   0.545  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.308   0.747   0.382  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.514   0.157  -0.365  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.482   1.272  -0.675  1.00  0.00           C  
HETATM   12  O1  UNL     1      -2.122   2.455  -0.447  1.00  0.00           O  
HETATM   13  N2  UNL     1      -3.770   1.048  -1.209  1.00  0.00           N  
HETATM   14  C11 UNL     1      -4.265  -0.276  -1.498  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.661   2.162  -1.491  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.533   2.525  -0.330  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.177  -0.707   0.607  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.834  -0.047   1.653  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.488  -0.766   2.631  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.521  -2.150   2.621  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.874  -2.795   1.591  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.214  -2.060   0.603  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.044  -0.414  -1.629  1.00  0.00           C  
HETATM   24  C21 UNL     1       0.429  -0.073  -1.827  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.441   2.303   0.324  1.00  0.00           H  
HETATM   26  H2  UNL     1       8.011   1.723   1.109  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.414   1.633   1.983  1.00  0.00           H  
HETATM   28  H4  UNL     1       7.092  -0.571   1.158  1.00  0.00           H  
HETATM   29  H5  UNL     1       7.025   0.072  -0.558  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.726   0.159   1.502  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.687   0.778  -0.202  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.159  -1.404  -1.072  1.00  0.00           H  
HETATM   33  H9  UNL     1       5.281  -2.139   0.563  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.082  -2.549  -0.375  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.891  -1.501   1.052  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.744   0.530  -0.369  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.993  -0.435  -1.869  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.244  -1.271   0.975  1.00  0.00           H  
HETATM   39  H15 UNL     1       1.559  -0.011   1.186  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.125   1.612  -0.107  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.625   1.013   1.419  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.882  -0.686  -0.670  1.00  0.00           H  
HETATM   43  H19 UNL     1      -4.919  -0.194  -2.406  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.513  -1.020  -1.741  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.021   3.019  -1.778  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.325   1.956  -2.355  1.00  0.00           H  
HETATM   47  H23 UNL     1      -6.302   1.754  -0.149  1.00  0.00           H  
HETATM   48  H24 UNL     1      -4.961   2.696   0.609  1.00  0.00           H  
HETATM   49  H25 UNL     1      -6.046   3.482  -0.605  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.846   1.036   1.721  1.00  0.00           H  
HETATM   51  H27 UNL     1      -4.000  -0.253   3.447  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.043  -2.713   3.402  1.00  0.00           H  
HETATM   53  H29 UNL     1      -2.889  -3.869   1.566  1.00  0.00           H  
HETATM   54  H30 UNL     1      -1.721  -2.589  -0.180  1.00  0.00           H  
HETATM   55  H31 UNL     1      -1.115  -1.501  -1.772  1.00  0.00           H  
HETATM   56  H32 UNL     1      -1.540   0.027  -2.538  1.00  0.00           H  
HETATM   57  H33 UNL     1       0.610   1.001  -1.966  1.00  0.00           H  
HETATM   58  H34 UNL     1       0.753  -0.569  -2.792  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   34   35
CONECT    6    7   36   37
CONECT    7    8   24
CONECT    8    9   38   39
CONECT    9   10   40   41
CONECT   10   11   17   23
CONECT   11   12   12   13
CONECT   13   14   15
CONECT   14   42   43   44
CONECT   15   16   45   46
CONECT   16   47   48   49
CONECT   17   18   18   22
CONECT   18   19   50
CONECT   19   20   20   51
CONECT   20   21   52
CONECT   21   22   22   53
CONECT   22   54
CONECT   23   24   55   56
CONECT   24   57   58
END
Download

SMILES for HMDB0257473 (Sameridine)

CCCCCCN1CCC(CC1)(C(=O)N(C)CC)C1=CC=CC=C1
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INCHI for HMDB0257473 (Sameridine)

InChI=1S/C21H34N2O/c1-4-6-7-11-16-23-17-14-21(15-18-23,20(24)22(3)5-2)19-12-9-8-10-13-19/h8-10,12-13H,4-7,11,14-18H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Ethyl-1-hexyl-N-methyl-4-phenyl-4-piperidinecarboxamide hydrochlorideMeSH
Chemical FormulaC21H34N2O
Average Molecular Weight330.516
Monoisotopic Molecular Weight330.267113723
IUPAC NameN-ethyl-1-hexyl-N-methyl-4-phenylpiperidine-4-carboxamide
Traditional Namesameridine
CAS Registry NumberNot Available
SMILES
CCCCCCN1CCC(CC1)(C(=O)N(C)CC)C1=CC=CC=C1
InChI Identifier
InChI=1S/C21H34N2O/c1-4-6-7-11-16-23-17-14-21(15-18-23,20(24)22(3)5-2)19-12-9-8-10-13-19/h8-10,12-13H,4-7,11,14-18H2,1-3H3
InChI KeyTYWUGCGYWNSRPS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassPhenylpiperidines
Direct ParentPhenylpiperidines
Alternative Parents
Substituents
  • Phenylpiperidine
  • Phenylacetamide
  • Piperidinecarboxamide
  • Aralkylamine
  • Monocyclic benzene moiety
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Amino acid or derivatives
  • Carboxamide group
  • Tertiary amine
  • Tertiary aliphatic amine
  • Carboxylic acid derivative
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Carbonyl group
  • Organic oxide
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP4.75ALOGPS
logP4.16ChemAxon
logS-4.3ALOGPS
pKa (Strongest Basic)9.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.55 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity102.41 m³·mol⁻¹ChemAxon
Polarizability41.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+186.730932474
DeepCCS[M-H]-184.34230932474
DeepCCS[M-2H]-217.22830932474
DeepCCS[M+Na]+192.89930932474
AllCCS[M+H]+183.932859911
AllCCS[M+H-H2O]+181.232859911
AllCCS[M+NH4]+186.532859911
AllCCS[M+Na]+187.232859911
AllCCS[M-H]-183.532859911
AllCCS[M+Na-2H]-184.432859911
AllCCS[M+HCOO]-185.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SameridineCCCCCCN1CCC(CC1)(C(=O)N(C)CC)C1=CC=CC=C13288.1Standard polar33892256
SameridineCCCCCCN1CCC(CC1)(C(=O)N(C)CC)C1=CC=CC=C12460.2Standard non polar33892256
SameridineCCCCCCN1CCC(CC1)(C(=O)N(C)CC)C1=CC=CC=C12487.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sameridine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0609-9463000000-3b3c4dada0c4aeb088f82021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sameridine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID59388
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]