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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:00 UTC

HMDB ID

HMDB0015502

Secondary Accession Numbers

HMDB15502

Metabolite Identification

Common Name

Methadyl Acetate

Description

Alphacetylmethadol, also known as levomethadyl or LAAM, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Alphacetylmethadol is a drug which is used mainly in the treatment of narcotic dependence. Based on a literature review very few articles have been published on Alphacetylmethadol.

Structure

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

1433
  Mrv0541 02241213012D          

 26 27  0  0  1  0            999 V2000
    5.8950   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

HMDB0015502
     RDKit          3D
Methadyl Acetate
 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.6030    1.8470   -1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    0.8140   -1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.5632   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    1.7879    0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    2.5951    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    3.8912    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581    2.2314    1.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -0.5586   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.2156   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    0.9641   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.0946    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    1.0248   -0.9963 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -0.0646   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.3164   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -1.7323   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -2.2456   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -3.3098   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -3.8938   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -3.4146   -2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -2.3413   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.0064    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.8020    2.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -1.2487    3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -1.9317    3.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -2.1339    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -1.6771    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    1.4653   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    2.7695   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    2.1021   -3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.0773   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    1.3188   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.3375   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    4.3336    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    4.5705    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    3.7134    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -1.1017   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.0316   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    1.9276   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    2.1016    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    1.1913    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.3837    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -0.6962    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -0.7218   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.2099   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    2.2544   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    3.0778   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.6757   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -1.8285    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -3.6794   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -4.7379   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -3.8683   -3.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -2.0180   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -0.2836    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -1.1054    4.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -2.2933    4.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -2.6712    3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -1.8719    1.1079 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
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
M  END

1433
  Mrv0541 02241213012D          

 26 27  0  0  1  0            999 V2000
    5.8950   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0572    0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3720    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015502

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3

> <INCHI_KEY>
XBMIVRRWGCYBTQ-UHFFFAOYSA-N

> <FORMULA>
C23H31NO2

> <MOLECULAR_WEIGHT>
353.4977

> <EXACT_MASS>
353.235479241

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.82408278818341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
4.884769339999999

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.869489670661055

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
117.85760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methadyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0015502
     RDKit          3D
Methadyl Acetate
 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.6030    1.8470   -1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    0.8140   -1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.5632   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    1.7879    0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    2.5951    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    3.8912    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581    2.2314    1.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -0.5586   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.2156   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    0.9641   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.0946    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    1.0248   -0.9963 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -0.0646   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.3164   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -1.7323   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -2.2456   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -3.3098   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -3.8938   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -3.4146   -2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -2.3413   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.0064    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.8020    2.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -1.2487    3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -1.9317    3.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -2.1339    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -1.6771    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    1.4653   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    2.7695   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    2.1021   -3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.0773   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    1.3188   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.3375   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    4.3336    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    4.5705    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    3.7134    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -1.1017   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.0316   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    1.9276   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    2.1016    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    1.1913    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.3837    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -0.6962    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -0.7218   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.2099   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    2.2544   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    3.0778   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.6757   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -1.8285    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -3.6794   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -4.7379   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -3.8683   -3.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -2.0180   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -0.2836    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -1.1054    4.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -2.2933    4.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -2.6712    3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -1.8719    1.1079 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
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1433                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      11.004  -1.334   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      13.314   0.000   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       4.527  -0.463   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       8.694   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.154   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.234   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.707   0.527   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.694   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.694  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.004   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.439   2.043   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.360   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.028  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.028   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.360  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.544   1.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   0.064   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.795  -1.980   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.360   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.028  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.028   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.360  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.544  -1.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.694   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.694  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.314  -2.667   0.000  0.00  0.00           C+0
CONECT    1    6   23                                                       
CONECT    2   23                                                            
CONECT    3    7   17   18                                                  
CONECT    4    5    6    8    9                                             
CONECT    5    4    7                                                       
CONECT    6    1    4   10                                                  
CONECT    7    3    5   11                                                  
CONECT    8    4   12   14                                                  
CONECT    9    4   13   15                                                  
CONECT   10    6   16                                                       
CONECT   11    7                                                            
CONECT   12    8   19                                                       
CONECT   13    9   20                                                       
CONECT   14    8   21                                                       
CONECT   15    9   22                                                       
CONECT   16   10                                                            
CONECT   17    3                                                            
CONECT   18    3                                                            
CONECT   19   12   24                                                       
CONECT   20   13   25                                                       
CONECT   21   14   24                                                       
CONECT   22   15   25                                                       
CONECT   23    1    2   26                                                  
CONECT   24   19   21                                                       
CONECT   25   20   22                                                       
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0248249
HETATM    1  C1  UNL     1      -2.860   2.402  -1.319  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.573   1.642  -1.528  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.291   0.853  -0.281  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.129   1.613   0.852  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.061   1.732   1.906  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.781   2.577   3.074  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.099   1.057   1.722  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.295  -0.271  -0.436  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.007   0.207  -0.937  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.871   1.181  -0.280  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.055   1.336  -1.307  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.644   0.662   0.872  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.352   1.792   1.473  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.654  -0.289   0.456  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.760  -1.265  -1.472  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.100  -2.154  -2.075  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.281  -3.092  -3.024  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.605  -3.141  -3.388  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.493  -2.271  -2.808  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.073  -1.347  -1.862  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.316  -1.021   0.842  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.748  -2.333   0.842  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.821  -3.144   1.960  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.431  -2.587   3.156  1.00  0.00           C  
HETATM   25  C22 UNL     1       0.002  -1.282   3.183  1.00  0.00           C  
HETATM   26  C23 UNL     1       0.067  -0.489   2.051  1.00  0.00           C  
HETATM   27  H1  UNL     1      -2.707   3.359  -0.746  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.298   2.750  -2.302  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.663   1.777  -0.869  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.691   0.979  -2.385  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.798   2.432  -1.707  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.286   0.332  -0.101  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.195   3.484   2.822  1.00  0.00           H  
HETATM   34  H8  UNL     1      -2.758   2.829   3.561  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.174   1.988   3.821  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.757   0.664  -1.950  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.672  -0.640  -1.215  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.550   2.206  -0.157  1.00  0.00           H  
HETATM   39  H13 UNL     1       3.315   0.379  -1.745  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.846   1.944  -0.882  1.00  0.00           H  
HETATM   41  H15 UNL     1       2.579   1.939  -2.133  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.196   2.724   0.901  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.399   1.548   1.645  1.00  0.00           H  
HETATM   44  H18 UNL     1       2.885   1.940   2.479  1.00  0.00           H  
HETATM   45  H19 UNL     1       4.493   0.183  -0.103  1.00  0.00           H  
HETATM   46  H20 UNL     1       3.271  -1.151  -0.102  1.00  0.00           H  
HETATM   47  H21 UNL     1       4.120  -0.655   1.413  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.177  -2.210  -1.832  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.451  -3.758  -3.456  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.885  -3.884  -4.136  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.527  -2.350  -3.129  1.00  0.00           H  
HETATM   52  H26 UNL     1      -2.884  -0.738  -1.477  1.00  0.00           H  
HETATM   53  H27 UNL     1      -1.080  -2.843  -0.081  1.00  0.00           H  
HETATM   54  H28 UNL     1      -1.171  -4.163   1.869  1.00  0.00           H  
HETATM   55  H29 UNL     1      -0.471  -3.179   4.052  1.00  0.00           H  
HETATM   56  H30 UNL     1       0.322  -0.803   4.122  1.00  0.00           H  
HETATM   57  H31 UNL     1       0.419   0.550   2.153  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4    8   32
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   33   34   35
CONECT    8    9   15   21
CONECT    9   10   36   37
CONECT   10   11   12   38
CONECT   11   39   40   41
CONECT   12   13   14
CONECT   13   42   43   44
CONECT   14   45   46   47
CONECT   15   16   16   20
CONECT   16   17   48
CONECT   17   18   18   49
CONECT   18   19   50
CONECT   19   20   20   51
CONECT   20   52
CONECT   21   22   22   26
CONECT   22   23   53
CONECT   23   24   24   54
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   57
END

HMDB0015502
     RDKit          3D
Methadyl Acetate
 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.6030    1.8470   -1.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    0.8140   -1.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.5632   -0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    1.7879    0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    2.5951    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579    3.8912    1.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9581    2.2314    1.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400   -0.5586   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -0.2156   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    0.9641   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    1.0946    1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    1.0248   -0.9963 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8217   -0.0646   -0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    2.3164   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -1.7323   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405   -2.2456   -0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -3.3098   -1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -3.8938   -2.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -3.4146   -2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -2.3413   -1.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2961   -1.0064    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.8020    2.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -1.2487    3.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -1.9317    3.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089   -2.1339    3.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -1.6771    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278    1.4653   -1.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    2.7695   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    2.1021   -3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273   -0.0773   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    1.3188   -2.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3634    0.3375   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    4.3336    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1566    4.5705    1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8474    3.7134    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -1.1017   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008   -0.0316   -1.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    1.9276   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    2.1016    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    1.1913    1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.3837    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -0.6962    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -0.7218   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    0.2099   -0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6050    2.2544   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    3.0778   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258    2.6757   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -1.8285    0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -3.6794   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239   -4.7379   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702   -3.8683   -3.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334   -2.0180   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193   -0.2836    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -1.1054    4.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054   -2.2933    4.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -2.6712    3.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -1.8719    1.1079 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
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 15  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  6 33  1  0
  6 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 17 49  1  0
 18 50  1  0
 19 51  1  0
 20 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acetylmethadol	Kegg
Methadyl acetic acid	HMDB
Betamethadol	HMDB
Levo-alpha-acetylmethadol	HMDB
Levomethadyl	HMDB
Levomethadyl acetate	HMDB
Methadol	HMDB
6-(Dimethylamino)-4,4-diphenyl-3-heptanol acetate	HMDB
Dimepheptanol	HMDB
LAAM	HMDB
Levoacetylmethadol	HMDB
Levomethadyl acetate hydrochloride	HMDB
ORLAAM	HMDB
Acemethadone	HMDB
Levo alpha acetylmethadol	HMDB
(3R,6R)-3-Acetoxy-6-dimethylamino-4,4-diphenylheptane	HMDB
Amidolacetate	HMDB
Alphacetylmethadol	MeSH, HMDB

Chemical Formula

C₂₃H₃₁NO₂

Average Molecular Weight

353.4977

Monoisotopic Molecular Weight

353.235479241

IUPAC Name

6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate

Traditional Name

methadyl acetate

CAS Registry Number

509-74-0

SMILES

CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3

InChI Key

XBMIVRRWGCYBTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aralkylamine
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0248249)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	4.27	HANSCH,C ET AL. (1995)

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	4.78	ALOGPS
logP	4.88	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	9.87	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	117.86 m³·mol⁻¹	ChemAxon
Polarizability	40.82 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	185.954	31661259
DarkChem	[M-H]-	184.6	31661259
DeepCCS	[M+H]+	190.666	30932474
DeepCCS	[M-H]-	188.179	30932474
DeepCCS	[M-2H]-	222.6	30932474
DeepCCS	[M+Na]+	198.658	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.1	32859911
AllCCS	[M+NH4]+	190.7	32859911
AllCCS	[M+Na]+	191.4	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	195.7	32859911
AllCCS	[M+HCOO]-	196.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.9352 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	44.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methadyl Acetate	CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2991.8	Standard polar	33892256
Methadyl Acetate	CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2233.4	Standard non polar	33892256
Methadyl Acetate	CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2237.0	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 - Methadyl Acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-9081000000-c21fec0e8e70744482b4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methadyl Acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methadyl Acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 10V, Positive-QTOF	splash10-0udi-0029000000-c28a76d17f554d7ba439	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 20V, Positive-QTOF	splash10-022c-7096000000-e5337d3be9cfb3f23f09	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 40V, Positive-QTOF	splash10-0fkc-5190000000-113274c2b46b6767d5b3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 10V, Negative-QTOF	splash10-0udi-1019000000-248c95ec24dae3299384	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 20V, Negative-QTOF	splash10-0nmi-4039000000-abf719229500214241e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 40V, Negative-QTOF	splash10-05mo-9081000000-e357c686965cbd06e26c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 10V, Positive-QTOF	splash10-0udi-0089000000-c427737dde1e774f4972	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 20V, Positive-QTOF	splash10-0pb9-2193000000-2a568014680a63d6012f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 40V, Positive-QTOF	splash10-06di-3790000000-c1eca86692e210363e6a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 10V, Negative-QTOF	splash10-0zfr-6019000000-270678fc70b14132747a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methadyl Acetate 40V, Negative-QTOF	splash10-056r-2930000000-da1f57c344e66e9ff112	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
Methadyl Acetate 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 DB01433	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01433	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01433

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Acetylmethadol

METLIN ID

Not Available

PubChem Compound

10517

PDB ID

Not Available

ChEBI ID

385936

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

Mancino MJ, McGaugh J, Feldman Z, Poling J, Oliveto A: Effect of PTSD diagnosis and contingency management procedures on cocaine use in dually cocaine- and opioid-dependent individuals maintained on LAAM: a retrospective analysis. Am J Addict. 2010 Mar-Apr;19(2):169-77. doi: 10.1111/j.1521-0391.2009.00025.x. [PubMed:20163389 ]
Walczak SA, Makman MH, Gardner EL: Acetylmethadol metabolites influence opiate receptors and adenylate cyclase in amygdala. Eur J Pharmacol. 1981 Jul 10;72(4):343-9. [PubMed:6268422 ]
Wolstein J, Gastpar M, Finkbeiner T, Heinrich C, Heitkamp R, Poehlke T, Scherbaum N: A randomized, open-label trial comparing methadone and Levo-Alpha-Acetylmethadol (LAAM) in maintenance treatment of opioid addiction. Pharmacopsychiatry. 2009 Jan;42(1):1-8. doi: 10.1055/s-0028-1083818. Epub 2009 Jan 19. [PubMed:19153939 ]
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 Methadyl Acetate (HMDB0015502)

MOL for HMDB0015502 (Methadyl Acetate)

3D MOL for HMDB0015502 (Methadyl Acetate)

3D SDF for HMDB0015502 (Methadyl Acetate)

3D-SDF for HMDB0015502 (Methadyl Acetate)

PDB for HMDB0015502 (Methadyl Acetate)

3D PDB for HMDB0015502 (Methadyl Acetate)

SMILES for HMDB0015502 (Methadyl Acetate)

INCHI for HMDB0015502 (Methadyl Acetate)

Structure for HMDB0015502 (Methadyl Acetate)

3D Structure for HMDB0015502 (Methadyl Acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References