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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:14:03 UTC

Update Date

2021-09-14 15:43:42 UTC

HMDB ID

HMDB0061036

Secondary Accession Numbers

HMDB61036

Metabolite Identification

Common Name

noracymethadol

Description

nor-Levomethadyl acetate 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. In humans, nor-levomethadyl acetate is involved in the levomethadyl acetate metabolism pathway. nor-Levomethadyl acetate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on nor-Levomethadyl acetate.

Structure

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

HMDB0061036
     RDKit          3D
noracymethadol
 54 55  0  0  0  0  0  0  0  0999 V2000
   -3.8987    0.5137   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.8577   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.0724   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -1.4361   -0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -2.3818   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -3.8078   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.9900   -2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.2577   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -0.7873   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -0.7023   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -1.8736   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -0.9224    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -2.2228    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    0.4104    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.2106    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    1.3773    3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    0.7511    4.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -0.0417    3.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.2092    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    1.5789   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    2.7618   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    3.9877   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    4.0699   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    2.9224   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.6920   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    1.4280   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    0.0176   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -0.1033   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    1.0149    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.8743   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.0195   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -3.9319   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -4.0736   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -4.4847   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -0.9259   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.8064   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.1944   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.1886   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.5014   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -2.6866   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.7526    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -2.6981    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -2.1253    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -2.9206    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    1.7388    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.9961    3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    0.8604    5.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -0.5549    4.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.8509    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    2.7050    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    4.8924   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    5.0706   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    3.0139   -3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    0.8352   -2.5593 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
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
M  END


  Mrv0541 07091309142D          

 25 26  0  0  0  0            999 V2000
    1.7474    2.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5622    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3944   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    2.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    2.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0246    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0142    2.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    1.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    1.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18  3  1  0  0  0  0
 19 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21  5  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061036

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3

> <INCHI_KEY>
VWCUGCYZZGRKEE-UHFFFAOYSA-N

> <FORMULA>
C22H29NO2

> <MOLECULAR_WEIGHT>
339.4712

> <EXACT_MASS>
339.219829177

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
38.83477573900207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
4.501721402666667

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.337360845182948

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
112.56290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methylamino)-4,4-diphenylheptan-3-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061036
     RDKit          3D
noracymethadol
 54 55  0  0  0  0  0  0  0  0999 V2000
   -3.8987    0.5137   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.8577   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.0724   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -1.4361   -0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -2.3818   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -3.8078   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.9900   -2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.2577   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -0.7873   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -0.7023   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -1.8736   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -0.9224    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -2.2228    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    0.4104    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.2106    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    1.3773    3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    0.7511    4.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -0.0417    3.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.2092    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    1.5789   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    2.7618   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    3.9877   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    4.0699   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    2.9224   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.6920   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    1.4280   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    0.0176   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -0.1033   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    1.0149    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.8743   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.0195   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -3.9319   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -4.0736   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -4.4847   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0901   -2.6981    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -2.1253    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -2.9206    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    1.7388    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.9961    3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    0.8604    5.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -0.5549    4.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.8509    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    2.7050    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    4.8924   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    5.0706   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    3.0139   -3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    0.8352   -2.5593 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
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
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 21 50  1  0
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 23 52  1  0
 24 53  1  0
 25 54  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       3.262   4.759   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.203   5.657   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.678   5.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.228   6.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.783   4.518   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.157  -1.276   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.690  -1.276   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.644  -1.674   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.758   0.212   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.089   0.212   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.203  -1.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.733  -0.585   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.847   1.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.000   1.301   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.114  -0.585   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.513   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.114   4.568   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.758   3.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   0.902   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.513   0.902   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.424   1.991   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.627   4.966   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0       1.271   3.372   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.847   2.681   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   23                                                            
CONECT    5    1   21                                                       
CONECT    6    8    9                                                       
CONECT    7   10   11                                                       
CONECT    8    6   12                                                       
CONECT    9    6   13                                                       
CONECT   10    7   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   19                                                       
CONECT   13    9   19                                                       
CONECT   14   10   20                                                       
CONECT   15   11   20                                                       
CONECT   16   17   22                                                       
CONECT   17    2   16   23                                                  
CONECT   18    3   24   25                                                  
CONECT   19   12   13   22                                                  
CONECT   20   14   15   22                                                  
CONECT   21    5   22   25                                                  
CONECT   22   16   19   20   21                                             
CONECT   23    4   17                                                       
CONECT   24   18                                                            
CONECT   25   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0259699
HETATM    1  C1  UNL     1      -2.985  -0.202  -1.235  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.469  -0.750   0.009  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.952  -0.925   0.176  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.512  -1.810  -0.819  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.421  -3.189  -0.609  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.037  -4.149  -1.631  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.750  -3.603   0.513  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.185   0.254   0.507  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.286   0.072   0.764  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.222  -0.342  -0.268  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.629  -0.343   0.447  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.106  -1.674  -0.719  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.039  -2.057  -1.736  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.773   0.915   1.704  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.869   1.755   1.637  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.342   2.298   2.797  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.786   2.056   4.035  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.700   1.226   4.113  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.208   0.665   2.937  1.00  0.00           C  
HETATM   20  C17 UNL     1      -0.227   1.336  -0.576  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.287   1.027  -1.903  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.291   1.998  -2.890  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.230   3.308  -2.485  1.00  0.00           C  
HETATM   24  C21 UNL     1      -0.167   3.651  -1.156  1.00  0.00           C  
HETATM   25  C22 UNL     1      -0.165   2.635  -0.183  1.00  0.00           C  
HETATM   26  H1  UNL     1      -2.585  -0.596  -2.187  1.00  0.00           H  
HETATM   27  H2  UNL     1      -3.019   0.901  -1.314  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.110  -0.472  -1.278  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.851  -0.246   0.893  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.913  -1.819   0.193  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.976  -1.579   1.131  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.090  -4.482  -1.460  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.024  -3.712  -2.659  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.597  -5.065  -1.642  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.363  -0.765   1.568  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.711   0.997   1.267  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.408   0.401  -1.079  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.405  -0.370  -0.318  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.633   0.591   1.045  1.00  0.00           H  
HETATM   40  H15 UNL     1       3.655  -1.193   1.153  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.248  -2.313   0.101  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.422  -1.161  -2.291  1.00  0.00           H  
HETATM   43  H18 UNL     1       3.933  -2.536  -1.249  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.562  -2.796  -2.421  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.313   1.972   0.696  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.207   2.965   2.768  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.202   2.518   4.948  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.240   1.015   5.072  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.657   0.019   3.101  1.00  0.00           H  
HETATM   50  H25 UNL     1      -0.317   0.014  -2.245  1.00  0.00           H  
HETATM   51  H26 UNL     1      -0.339   1.763  -3.940  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.231   4.093  -3.238  1.00  0.00           H  
HETATM   53  H28 UNL     1      -0.120   4.695  -0.879  1.00  0.00           H  
HETATM   54  H29 UNL     1      -0.091   3.009   0.835  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    8   31
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   32   33   34
CONECT    8    9   14   20
CONECT    9   10   35   36
CONECT   10   11   12   37
CONECT   11   38   39   40
CONECT   12   13   41
CONECT   13   42   43   44
CONECT   14   15   15   19
CONECT   15   16   45
CONECT   16   17   17   46
CONECT   17   18   47
CONECT   18   19   19   48
CONECT   19   49
CONECT   20   21   21   25
CONECT   21   22   50
CONECT   22   23   23   51
CONECT   23   24   52
CONECT   24   25   25   53
CONECT   25   54
END

HMDB0061036
     RDKit          3D
noracymethadol
 54 55  0  0  0  0  0  0  0  0999 V2000
   -3.8987    0.5137   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    0.8577   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -0.0724   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8374   -1.4361   -0.3579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730   -2.3818   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -3.8078   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.9900   -2.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    0.2577   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -0.7873   -0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -0.7023   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -1.8736   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889   -0.9224    0.8592 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -2.2228    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    0.4104    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927    1.2106    1.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    1.3773    3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4978    0.7511    4.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222   -0.0417    3.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.2092    2.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    1.5789   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    2.7618   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562    3.9877   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997    4.0699   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    2.9224   -2.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.6920   -1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    1.4280   -1.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408    0.0176   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950   -0.1033   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869    1.0149    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.8743   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474    0.0195   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4727   -3.9319   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -4.0736   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551   -4.4847   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -0.9259   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.8064   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.1944   -0.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -2.1886   -0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -1.5014   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -2.6866   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077   -0.7526    1.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -2.6981    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258   -2.1253    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -2.9206    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    1.7388    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.9961    3.5166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    0.8604    5.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -0.5549    4.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.8509    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378    2.7050    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    4.8924   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    5.0706   -2.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6644    3.0139   -3.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    0.8352   -2.5593 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
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 19 14  1  0
 25 20  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 19 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 25 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Nor-levomethadyl acetic acid	Generator
1 alpha-Acetylnormethadol	MeSH, HMDB
N-Desmethyl-1-alpha-acetylmethadol	MeSH, HMDB
NLAAM	MeSH, HMDB
L-alpha-Noracetylmethadol	MeSH, HMDB
Paracymethadol hydrochloride	MeSH, HMDB
6-(methylamino)-4,4-Diphenyl-3-heptanol acetate	MeSH, HMDB
Nor-laam	MeSH, HMDB
Noracetylmethadol	MeSH, HMDB
Paracymethadol	MeSH, HMDB
Paracymethadol hydrochloride, (S-(r,r))-isomer	MeSH, HMDB
Paracymethadol, (R-(r,r))-isomer	MeSH, HMDB
Paracymethadol, (S-(r,r))-(-)-isomer	MeSH, HMDB
Paracymethadol hydrochloride, (r,r)-(+-)-isomer	MeSH, HMDB
Paracymethadol, (r,r)-(+-)-isomer	MeSH, HMDB

Chemical Formula

C₂₂H₂₉NO₂

Average Molecular Weight

339.4712

Monoisotopic Molecular Weight

339.219829177

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3

InChI Key

VWCUGCYZZGRKEE-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
Carboxylic acid derivative
Secondary aliphatic amine
Secondary amine
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen 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 (HMDB: HMDB0061169)

Organ

Liver (HMDB: HMDB0061169)
Kidney (HMDB: HMDB0061169)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061169)

Cellular substructure

Cytoplasm (HMDB: HMDB0061169)
Membrane (HMDB: HMDB0061169)

Source

Endogenous

Endogenous (HMDB: HMDB0061169)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Levomethadyl Acetate Metabolism Pathway (PathBank: SMP0000638)

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00071 g/L	ALOGPS
logP	4.85	ALOGPS
logP	4.5	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	10.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.33 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	112.56 m³·mol⁻¹	ChemAxon
Polarizability	38.83 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]+	182.132	31661259
DarkChem	[M-H]-	180.457	31661259
DeepCCS	[M+H]+	183.843	30932474
DeepCCS	[M-H]-	181.485	30932474
DeepCCS	[M-2H]-	215.804	30932474
DeepCCS	[M+Na]+	191.571	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.6	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	189.9	32859911
AllCCS	[M+Na-2H]-	190.3	32859911
AllCCS	[M+HCOO]-	190.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.22 minutes	32390414
Predicted by Siyang on May 30, 2022	14.4309 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.94 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
noracymethadol	CCC(OC(C)=O)C(CC(C)NC)(C1=CC=CC=C1)C1=CC=CC=C1	2918.0	Standard polar	33892256
noracymethadol	CCC(OC(C)=O)C(CC(C)NC)(C1=CC=CC=C1)C1=CC=CC=C1	2256.9	Standard non polar	33892256
noracymethadol	CCC(OC(C)=O)C(CC(C)NC)(C1=CC=CC=C1)C1=CC=CC=C1	2227.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
noracymethadol,1TMS,isomer #1	CCC(OC(C)=O)C(CC(C)N(C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2508.9	Semi standard non polar	33892256
noracymethadol,1TMS,isomer #1	CCC(OC(C)=O)C(CC(C)N(C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2446.4	Standard non polar	33892256
noracymethadol,1TMS,isomer #1	CCC(OC(C)=O)C(CC(C)N(C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2990.1	Standard polar	33892256
noracymethadol,1TBDMS,isomer #1	CCC(OC(C)=O)C(CC(C)N(C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2746.3	Semi standard non polar	33892256
noracymethadol,1TBDMS,isomer #1	CCC(OC(C)=O)C(CC(C)N(C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2639.0	Standard non polar	33892256
noracymethadol,1TBDMS,isomer #1	CCC(OC(C)=O)C(CC(C)N(C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3078.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - noracymethadol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-8091000000-2a8d63f130c37f8b8ace	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - noracymethadol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - noracymethadol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - noracymethadol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - noracymethadol 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 - noracymethadol 10V, Positive-QTOF	splash10-0006-0059000000-b09c48f2e226d7ac372e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noracymethadol 20V, Positive-QTOF	splash10-0535-2092000000-66fd2bc69fec018fa64d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noracymethadol 40V, Positive-QTOF	splash10-0apr-5090000000-6b7d44d0466b053eec0d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noracymethadol 10V, Negative-QTOF	splash10-000i-1059000000-1235a19d2b1ca2c884b3	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noracymethadol 20V, Negative-QTOF	splash10-052k-5095000000-6073042107914cc65a6b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noracymethadol 40V, Negative-QTOF	splash10-0aor-9070000000-b0834e7bdf3b8dc00c43	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noracymethadol 10V, Positive-QTOF	splash10-000x-0097000000-791445f2dd8c88dd6a85	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noracymethadol 20V, Positive-QTOF	splash10-0a4l-1192000000-b6112d8156720439a8c7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noracymethadol 40V, Positive-QTOF	splash10-0aor-3981000000-d969535fe713eddfa137	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noracymethadol 10V, Negative-QTOF	splash10-052r-6009000000-13e2d1b2e7478ba12fbc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noracymethadol 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - noracymethadol 40V, Negative-QTOF	splash10-056r-2940000000-459b790c27d8d4c43295	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Name	SMPDB/PathBank	KEGG
Levomethadyl Acetate Metabolism Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

14400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15129

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for noracymethadol (HMDB0061036)

MOL for HMDB0061036 (noracymethadol)

3D MOL for HMDB0061036 (noracymethadol)

3D SDF for HMDB0061036 (noracymethadol)

3D-SDF for HMDB0061036 (noracymethadol)

PDB for HMDB0061036 (noracymethadol)

3D PDB for HMDB0061036 (noracymethadol)

SMILES for HMDB0061036 (noracymethadol)

INCHI for HMDB0061036 (noracymethadol)

Structure for HMDB0061036 (noracymethadol)

3D Structure for HMDB0061036 (noracymethadol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra