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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:50 UTC

HMDB ID

HMDB0015049

Secondary Accession Numbers

HMDB15049

Metabolite Identification

Common Name

Anileridine

Description

Anileridine, also known as sulfathalidine, 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. Anileridine is a drug which is used for treatment and management of pain (systemic) and for use as an anesthesia adjunct. Anileridine is a very strong basic compound (based on its pKa). In humans, anileridine is involved in anileridine action pathway. Anileridine is a potentially toxic compound. A piperidinecarboxylate ester that is the ethyl ester of isonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

913
  Mrv0541 02231215062D          

 26 28  0  0  0  0            999 V2000
    2.8876    2.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0015049
     RDKit          3D
Anileridine
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.5874    2.9048    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    3.0299    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    1.9514    0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    0.6394    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    0.4134    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -0.4553   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -1.6812   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367   -1.5649   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981   -2.6636   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957   -3.8849   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -3.9980   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -2.9023    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   -0.1214   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.5446   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -0.5622   -0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -0.4125   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.6438    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935    0.6802    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -0.0712    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    0.0415    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    0.8833   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    0.9771   -0.8416 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    1.6336   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.5310   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.0252    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -0.6258    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    3.2123    2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    3.6471    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    1.9204    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    3.2774   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    3.9377    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -0.6276   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752   -2.5210   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -4.6930   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -4.9315    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -3.0160    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.0599   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.6116   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    1.0711   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    1.2239   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.1517   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.3980   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.4661    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    1.6163    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.7280    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.5614    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9487    0.3448   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360    1.7163   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    2.3095   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    2.1300   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -0.6919    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -2.1446    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.3982    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -1.2635    1.8885 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 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
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26  6  1  0
 12  7  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
M  END

913
  Mrv0541 02231215062D          

 26 28  0  0  0  0            999 V2000
    2.8876    2.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.6351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    2.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015049

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3

> <INCHI_KEY>
LKYQLAWMNBFNJT-UHFFFAOYSA-N

> <FORMULA>
C22H28N2O2

> <MOLECULAR_WEIGHT>
352.4699

> <EXACT_MASS>
352.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.9821993709223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.6400087643333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.877914258147797

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
106.55170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anileridine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015049
     RDKit          3D
Anileridine
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.5874    2.9048    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    3.0299    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    1.9514    0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    0.6394    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    0.4134    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -0.4553   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -1.6812   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367   -1.5649   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981   -2.6636   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957   -3.8849   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -3.9980   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -2.9023    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   -0.1214   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.5446   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -0.5622   -0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -0.4125   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.6438    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935    0.6802    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -0.0712    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    0.0415    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    0.8833   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    0.9771   -0.8416 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    1.6336   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.5310   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.0252    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -0.6258    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    3.2123    2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    3.6471    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    1.9204    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    3.2774   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    3.9377    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -0.6276   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752   -2.5210   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -4.6930   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -4.9315    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -3.0160    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.0599   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.6116   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    1.0711   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    1.2239   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.1517   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.3980   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.4661    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    1.6163    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.7280    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.5614    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9487    0.3448   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360    1.7163   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    2.3095   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    2.1300   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -0.6919    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -2.1446    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.3982    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -1.2635    1.8885 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 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
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26  6  1  0
 12  7  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 913                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       5.390   5.599   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.197   7.116   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       7.700   1.186   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       6.366  -7.285   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.700   4.266   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.366   3.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.034   3.496   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.366   1.956   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.034   1.956   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.880   5.256   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.700  -0.354   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.930   5.599   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.366  -1.124   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.612   6.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.327   4.729   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.366  -2.664   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.792   7.762   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.507   5.719   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.239   7.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.620   6.933   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.700  -3.435   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.033  -3.435   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080   6.933   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.700  -4.975   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.033  -4.975   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.366  -5.745   0.000  0.00  0.00           C+0
CONECT    1   12   20                                                       
CONECT    2   12                                                            
CONECT    3    8    9   11                                                  
CONECT    4   26                                                            
CONECT    5    6    7   10   12                                             
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    3    6                                                       
CONECT    9    3    7                                                       
CONECT   10    5   14   15                                                  
CONECT   11    3   13                                                       
CONECT   12    1    2    5                                                  
CONECT   13   11   16                                                       
CONECT   14   10   17                                                       
CONECT   15   10   18                                                       
CONECT   16   13   21   22                                                  
CONECT   17   14   19                                                       
CONECT   18   15   19                                                       
CONECT   19   17   18                                                       
CONECT   20    1   23                                                       
CONECT   21   16   24                                                       
CONECT   22   16   25                                                       
CONECT   23   20                                                            
CONECT   24   21   26                                                       
CONECT   25   22   26                                                       
CONECT   26    4   24   25                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0015049
HETATM    1  C1  UNL     1      -4.587   2.905   1.866  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.695   3.030   0.675  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.847   1.951   0.443  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.224   0.639   0.201  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.449   0.413   0.192  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.249  -0.455  -0.038  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.023  -1.681  -0.349  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.037  -1.565  -1.306  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.798  -2.664  -1.631  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.596  -3.885  -1.042  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.605  -3.998  -0.108  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.833  -2.902   0.229  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.490  -0.121  -1.325  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.170   0.545  -0.897  1.00  0.00           C  
HETATM   15  N1  UNL     1       0.614  -0.562  -0.394  1.00  0.00           N  
HETATM   16  C13 UNL     1       2.000  -0.413  -0.506  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.631   0.644   0.358  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.093   0.680   0.103  1.00  0.00           C  
HETATM   19  C16 UNL     1       5.023  -0.071   0.783  1.00  0.00           C  
HETATM   20  C17 UNL     1       6.377   0.041   0.457  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.840   0.883  -0.531  1.00  0.00           C  
HETATM   22  N2  UNL     1       8.228   0.977  -0.842  1.00  0.00           N  
HETATM   23  C19 UNL     1       5.901   1.634  -1.208  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.565   1.531  -0.896  1.00  0.00           C  
HETATM   25  C21 UNL     1       0.059  -1.025   0.819  1.00  0.00           C  
HETATM   26  C22 UNL     1      -1.318  -0.626   1.121  1.00  0.00           C  
HETATM   27  H1  UNL     1      -4.087   3.212   2.808  1.00  0.00           H  
HETATM   28  H2  UNL     1      -5.425   3.647   1.728  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.060   1.920   1.913  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.339   3.277  -0.214  1.00  0.00           H  
HETATM   31  H5  UNL     1      -3.036   3.938   0.788  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.247  -0.628  -1.822  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.575  -2.521  -2.383  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.238  -4.693  -1.356  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.422  -4.931   0.369  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.053  -3.016   0.971  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.281  -1.060  -1.834  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.071   0.612  -1.899  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.300   1.071  -1.736  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.447   1.224  -0.064  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.246  -0.152  -1.567  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.490  -1.398  -0.332  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.435   0.466   1.443  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.215   1.616   0.078  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.666  -0.728   1.554  1.00  0.00           H  
HETATM   46  H20 UNL     1       7.079  -0.561   1.010  1.00  0.00           H  
HETATM   47  H21 UNL     1       8.949   0.345  -0.440  1.00  0.00           H  
HETATM   48  H22 UNL     1       8.536   1.716  -1.505  1.00  0.00           H  
HETATM   49  H23 UNL     1       6.247   2.310  -1.995  1.00  0.00           H  
HETATM   50  H24 UNL     1       3.834   2.130  -1.440  1.00  0.00           H  
HETATM   51  H25 UNL     1       0.748  -0.692   1.651  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.169  -2.145   0.828  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.270   0.398   1.608  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.774  -1.264   1.889  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   13   26
CONECT    7    8    8   12
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11   34
CONECT   11   12   12   35
CONECT   12   36
CONECT   13   14   37   38
CONECT   14   15   39   40
CONECT   15   16   25
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   19   24
CONECT   19   20   45
CONECT   20   21   21   46
CONECT   21   22   23
CONECT   22   47   48
CONECT   23   24   24   49
CONECT   24   50
CONECT   25   26   51   52
CONECT   26   53   54
END

HMDB0015049
     RDKit          3D
Anileridine
 54 56  0  0  0  0  0  0  0  0999 V2000
   -4.5874    2.9048    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    3.0299    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    1.9514    0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    0.6394    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4487    0.4134    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494   -0.4553   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -1.6812   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367   -1.5649   -1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7981   -2.6636   -1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5957   -3.8849   -1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -3.9980   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8330   -2.9023    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904   -0.1214   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    0.5446   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -0.5622   -0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -0.4125   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    0.6438    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935    0.6802    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   -0.0712    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    0.0415    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8401    0.8833   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    0.9771   -0.8416 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9007    1.6336   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.5310   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595   -1.0252    0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -0.6258    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    3.2123    2.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4254    3.6471    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0596    1.9204    1.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388    3.2774   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    3.9377    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468   -0.6276   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752   -2.5210   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384   -4.6930   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4221   -4.9315    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -3.0160    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -1.0599   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.6116   -1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998    1.0711   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473    1.2239   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463   -0.1517   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902   -1.3980   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.4661    1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2154    1.6163    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.7280    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -0.5614    1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9487    0.3448   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360    1.7163   -1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    2.3095   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8342    2.1300   -1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476   -0.6919    1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1689   -2.1446    0.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.3982    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735   -1.2635    1.8885 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  6 13  1  0
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 15 25  1  0
 25 26  1  0
 26  6  1  0
 12  7  1  0
 24 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
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 13 37  1  0
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 14 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 20 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[2-(4-Aminophenyl)ethyl]-4-phenyl-4-piperidinecarboxlic acid ethyl ester	ChEBI
Anileridina	ChEBI
Anileridinum	ChEBI
Ethyl 1-(2-(4-aminophenyl)ethyl)-4-phenyl-4-piperidinecarboxylate	ChEBI
Ethyl 1-(4-aminophenethyl)-4-phenylisonipecotate	ChEBI
Ethyl 1-(p-aminophenethyl)-4-phenylisonipecotate	ChEBI
N-(beta-(p-Aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine	ChEBI
N-beta-(p-Aminophenyl)ethylnormeperidine	ChEBI
1-[2-(4-Aminophenyl)ethyl]-4-phenyl-4-piperidinecarboxlate ethyl ester	Generator
Ethyl 1-(2-(4-aminophenyl)ethyl)-4-phenyl-4-piperidinecarboxylic acid	Generator
Ethyl 1-(4-aminophenethyl)-4-phenylisonipecotic acid	Generator
Ethyl 1-(p-aminophenethyl)-4-phenylisonipecotic acid	Generator
N-(b-(p-Aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine	Generator
N-(Β-(p-aminophenyl)ethyl)-4-phenyl-4-carbethoxypiperidine	Generator
N-b-(p-Aminophenyl)ethylnormeperidine	Generator
N-Β-(p-aminophenyl)ethylnormeperidine	Generator
Phthalylsulfathiazole	HMDB
Sulfathalidine	HMDB
Anileridine monohydrochloride	HMDB
Anileridine hydrochloride	HMDB
Anileridine phosphate	HMDB
Anileridine phosphate (1:1)	HMDB
Anileridine dihydrochloride	HMDB

Chemical Formula

C₂₂H₂₈N₂O₂

Average Molecular Weight

352.4699

Monoisotopic Molecular Weight

352.21507815

IUPAC Name

ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate

Traditional Name

anileridine

CAS Registry Number

144-14-9

SMILES

CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3

InChI Key

LKYQLAWMNBFNJT-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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Phenethylamine
Piperidinecarboxylic acid
Aniline or substituted anilines
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organopnictogen compound
Primary amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

ethyl ester (CHEBI:61203 )
substituted aniline (CHEBI:61203 )
piperidinecarboxylate ester (CHEBI:61203 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015049)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Anileridine Action Pathway (PathBank: SMP0000674)

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Fluorescent agent

opioid analgesic (HMDB: HMDB0015049)
opioid receptor agonist (HMDB: HMDB0015049)

Biological role

opioid analgesic (HMDB: HMDB0015049)
opioid receptor agonist (HMDB: HMDB0015049)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	83 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.012 g/L	Not Available
LogP	3.7	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.012 g/L	ALOGPS
logP	4.05	ALOGPS
logP	3.64	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.55 m³·mol⁻¹	ChemAxon
Polarizability	40.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.692	31661259
DarkChem	[M-H]-	182.906	31661259
DeepCCS	[M+H]+	191.346	30932474
DeepCCS	[M-H]-	188.8	30932474
DeepCCS	[M-2H]-	223.514	30932474
DeepCCS	[M+Na]+	199.804	30932474
AllCCS	[M+H]+	187.9	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	190.2	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Anileridine	CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1	3746.3	Standard polar	33892256
Anileridine	CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1	2793.2	Standard non polar	33892256
Anileridine	CCOC(=O)C1(CCN(CCC2=CC=C(N)C=C2)CC1)C1=CC=CC=C1	2871.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Anileridine,1TMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N[Si](C)(C)C)C=C2)CC1	2945.2	Semi standard non polar	33892256
Anileridine,1TMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N[Si](C)(C)C)C=C2)CC1	2847.0	Standard non polar	33892256
Anileridine,1TMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N[Si](C)(C)C)C=C2)CC1	3646.4	Standard polar	33892256
Anileridine,2TMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)CC1	2963.1	Semi standard non polar	33892256
Anileridine,2TMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)CC1	2930.7	Standard non polar	33892256
Anileridine,2TMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C2)CC1	3481.2	Standard polar	33892256
Anileridine,1TBDMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)CC1	3102.7	Semi standard non polar	33892256
Anileridine,1TBDMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)CC1	3091.9	Standard non polar	33892256
Anileridine,1TBDMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N[Si](C)(C)C(C)(C)C)C=C2)CC1	3741.8	Standard polar	33892256
Anileridine,2TBDMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1	3353.8	Semi standard non polar	33892256
Anileridine,2TBDMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1	3360.8	Standard non polar	33892256
Anileridine,2TBDMS,isomer #1	CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)CC1	3593.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Anileridine EI-B (Non-derivatized)	splash10-0002-4490000000-1f331ba53cfcca295590	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Anileridine EI-B (Non-derivatized)	splash10-0002-4490000000-1f331ba53cfcca295590	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anileridine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-1290000000-5ad6d8738bbf2736cf67	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Anileridine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-1290000000-ba6e571da24e144b4e13	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anileridine LC-ESI-QTOF , positive-QTOF	splash10-0udi-0009000000-51d5aa3665f062055774	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anileridine LC-ESI-QTOF , positive-QTOF	splash10-0uk9-0509000000-da80cc1781c8dd21ddf0	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anileridine LC-ESI-QTOF , positive-QTOF	splash10-00di-0900000000-4c29e57b70578de9cb54	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anileridine LC-ESI-QTOF , positive-QTOF	splash10-00di-0900000000-f69077c57a03477473bd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anileridine LC-ESI-QTOF , positive-QTOF	splash10-00di-2900000000-1a76eeca83116d6bdacd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anileridine 30V, Positive-QTOF	splash10-00di-0900000000-4c29e57b70578de9cb54	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anileridine 40V, Positive-QTOF	splash10-00di-0900000000-f69077c57a03477473bd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anileridine 20V, Positive-QTOF	splash10-0uk9-0509000000-da80cc1781c8dd21ddf0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anileridine 10V, Positive-QTOF	splash10-0udi-0009000000-51d5aa3665f062055774	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Anileridine 50V, Positive-QTOF	splash10-00di-2900000000-1a76eeca83116d6bdacd	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 10V, Positive-QTOF	splash10-0udr-0019000000-6593c0e4a156a46c7956	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 20V, Positive-QTOF	splash10-0zmr-1869000000-2fd6909f99655d7ca362	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 40V, Positive-QTOF	splash10-0h90-1920000000-a7fa28de2f934ebabba6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 10V, Negative-QTOF	splash10-0udi-0019000000-189435cec514e78b319c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 20V, Negative-QTOF	splash10-0zir-2359000000-5741f21c4444d4c62eff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 40V, Negative-QTOF	splash10-0r2i-3930000000-d3406654889fa6e91f61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 10V, Positive-QTOF	splash10-0udi-0039000000-6a6fad82f3da9c06e9da	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 20V, Positive-QTOF	splash10-004i-0091000000-0f04dba628619cd18fde	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 40V, Positive-QTOF	splash10-00di-0922000000-5885c5248d7877e228f4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 10V, Negative-QTOF	splash10-0udi-0009000000-eba9ed51ef3e2fac4016	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 20V, Negative-QTOF	splash10-0udi-0009000000-9ecad6ab590436544e4c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Anileridine 40V, Negative-QTOF	splash10-0pk9-4898000000-7f592a843e0d378c015e	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Anileridine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00913	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00913	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00913

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Anileridine

METLIN ID

Not Available

PubChem Compound

8944

PDB ID

Not Available

ChEBI ID

61203

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

Not Available

Enzymes

Enzyme Details

1. Mu-type opioid receptor

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Inhibits neurotransmitter release by reducing calcium ion currents and increasing potassium ion conductance. Receptor for beta-endorphin
Gene Name:: OPRM1
Uniprot ID:: P35372
Molecular weight:: 44778.9

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Anileridine (HMDB0015049)

MOL for HMDB0015049 (Anileridine)

3D MOL for HMDB0015049 (Anileridine)

3D SDF for HMDB0015049 (Anileridine)

3D-SDF for HMDB0015049 (Anileridine)

PDB for HMDB0015049 (Anileridine)

3D PDB for HMDB0015049 (Anileridine)

SMILES for HMDB0015049 (Anileridine)

INCHI for HMDB0015049 (Anileridine)

Structure for HMDB0015049 (Anileridine)

3D Structure for HMDB0015049 (Anileridine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References