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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-22 19:50:19 UTC

Update Date

2021-09-14 15:43:42 UTC

HMDB ID

HMDB0061138

Secondary Accession Numbers

HMDB61138

Metabolite Identification

Common Name

dinor-Levomethadyl acetate

Description

dinor-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, dinor-levomethadyl acetate is involved in the levomethadyl acetate metabolism pathway. dinor-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 dinor-Levomethadyl acetate.

Structure

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

HMDB0253867
     RDKit          3D
L-alpha-Acetyl-N,N-dinormethadol
 51 52  0  0  0  0  0  0  0  0999 V2000
    0.7573   -1.0336    2.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -1.3758    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -0.5087    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.1133   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -0.5923   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -1.2340   -2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.4493   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -0.1182    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -1.3731   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -1.4678   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -0.9109   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.9320   -0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.6327   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    0.0062   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    0.6655   -3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    1.9765   -3.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    2.6342   -2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    1.9361   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.7865    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    1.9577    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    2.8798    2.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    2.7110    3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    1.5843    2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    0.6663    2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -0.0045    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -1.5964    3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.5216    3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -2.4545    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -1.4364    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.4235    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -1.7827   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -1.9533   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692   -0.4466   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -1.9692    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -1.9878   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -1.1430   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -1.3795    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -1.1251   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    0.2117   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -3.4615   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -3.0817   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -1.0095   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.2141   -4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    2.5353   -4.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    3.6575   -2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    2.4600   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    2.1753    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    3.7794    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    3.4368    3.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.4388    3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.2055    1.9974 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
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
M  END


  Mrv0541 07221312502D          

 24 25  0  0  0  0            999 V2000
   -0.9750   -1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2356   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4510   -0.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4376    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4544    0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944    2.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1894    1.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4565    0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2156    0.1673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565   -2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  4  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  4 14  1  0  0  0  0
  6 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 22  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061138

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3

> <INCHI_KEY>
FYQILXMAOLDNOY-UHFFFAOYSA-N

> <FORMULA>
C21H27NO2

> <MOLECULAR_WEIGHT>
325.4446

> <EXACT_MASS>
325.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.149037459859144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-4,4-diphenylheptan-3-yl acetate

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.069141009

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.241648170341257

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
107.78830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-4,4-diphenylheptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253867
     RDKit          3D
L-alpha-Acetyl-N,N-dinormethadol
 51 52  0  0  0  0  0  0  0  0999 V2000
    0.7573   -1.0336    2.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -1.3758    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -0.5087    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.1133   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -0.5923   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -1.2340   -2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.4493   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -0.1182    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -1.3731   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -1.4678   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -0.9109   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.9320   -0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.6327   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    0.0062   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    0.6655   -3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    1.9765   -3.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    2.6342   -2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    1.9361   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.7865    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    1.9577    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    2.8798    2.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    2.7110    3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    1.5843    2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    0.6663    2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -0.0045    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -1.5964    3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.5216    3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -2.4545    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -1.4364    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.4235    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -1.7827   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -1.9533   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692   -0.4466   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -1.9692    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -1.9878   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -1.1430   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -1.3795    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -1.1251   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    0.2117   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -3.4615   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -3.0817   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -1.0095   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.2141   -4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    2.5353   -4.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    3.6575   -2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    2.4600   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    2.1753    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    3.7794    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    3.4368    3.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.4388    3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.2055    1.9974 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
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
M  END

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  C   UNK     0      -1.820  -1.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.440  -2.623   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.842  -1.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.743  -0.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.268  -0.501   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.684   0.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.362   2.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.848   1.767   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.443   2.606   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.363   4.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.009   4.843   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.301   4.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.220   2.466   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.283  -0.228   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.055   1.109   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.585   1.109   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.349  -0.214   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.586  -1.535   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.061  -1.535   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -4.136   0.312   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       2.222  -2.452   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.320  -3.989   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.701  -4.672   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.039  -4.843   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5    8   14                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6                                                            
CONECT    8    9   13    4                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   15   19    4                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    6                                                            
CONECT   21   22    3                                                       
CONECT   22   23   24   21                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0253867
HETATM    1  C1  UNL     1       0.757  -1.034   2.983  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.416  -1.376   1.712  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.309  -0.509   0.528  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.072  -1.113  -0.502  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.288  -0.592  -0.949  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.077  -1.234  -2.027  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.702   0.449  -0.405  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.109  -0.118   0.079  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.840  -1.373  -0.168  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.164  -1.468  -0.720  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.396  -0.911  -0.199  1.00  0.00           C  
HETATM   12  N1  UNL     1      -2.430  -2.932  -0.925  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.023   0.633  -1.224  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.565   0.006  -2.322  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.687   0.665  -3.522  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.262   1.976  -3.641  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.286   2.634  -2.569  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.394   1.936  -1.371  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.549   0.786   1.145  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.225   1.958   1.320  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.067   2.880   2.292  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.132   2.711   3.149  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.890   1.584   2.996  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.585   0.666   2.016  1.00  0.00           C  
HETATM   25  H1  UNL     1       0.805  -0.005   3.331  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.347  -1.596   3.805  1.00  0.00           H  
HETATM   27  H3  UNL     1      -0.254  -1.522   3.115  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.181  -2.455   1.506  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.535  -1.436   1.943  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.909   0.423   0.790  1.00  0.00           H  
HETATM   31  H7  UNL     1       4.961  -1.783  -1.618  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.469  -1.953  -2.618  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.469  -0.447  -2.702  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.757  -1.969   0.806  1.00  0.00           H  
HETATM   35  H11 UNL     1      -0.155  -1.988  -0.843  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.149  -1.143  -1.836  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.815  -1.380   0.716  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.210  -1.125  -0.966  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.435   0.212  -0.147  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.136  -3.462  -0.090  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.447  -3.082  -1.077  1.00  0.00           H  
HETATM   42  H18 UNL     1       0.869  -1.010  -2.302  1.00  0.00           H  
HETATM   43  H19 UNL     1       1.110   0.214  -4.418  1.00  0.00           H  
HETATM   44  H20 UNL     1       0.343   2.535  -4.578  1.00  0.00           H  
HETATM   45  H21 UNL     1      -0.630   3.657  -2.626  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.867   2.460  -0.558  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.077   2.175   0.694  1.00  0.00           H  
HETATM   48  H24 UNL     1       0.543   3.779   2.413  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.376   3.437   3.926  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.728   1.439   3.661  1.00  0.00           H  
HETATM   51  H27 UNL     1      -2.198  -0.205   1.997  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    8   30
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   31   32   33
CONECT    8    9   13   19
CONECT    9   10   34   35
CONECT   10   11   12   36
CONECT   11   37   38   39
CONECT   12   40   41
CONECT   13   14   14   18
CONECT   14   15   42
CONECT   15   16   16   43
CONECT   16   17   44
CONECT   17   18   18   45
CONECT   18   46
CONECT   19   20   20   24
CONECT   20   21   47
CONECT   21   22   22   48
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   51
END

HMDB0253867
     RDKit          3D
L-alpha-Acetyl-N,N-dinormethadol
 51 52  0  0  0  0  0  0  0  0999 V2000
    0.7573   -1.0336    2.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -1.3758    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -0.5087    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -1.1133   -0.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880   -0.5923   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0766   -1.2340   -2.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.4493   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -0.1182    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -1.3731   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1641   -1.4678   -0.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -0.9109   -0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4300   -2.9320   -0.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229    0.6327   -1.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    0.0062   -2.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    0.6655   -3.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619    1.9765   -3.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863    2.6342   -2.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    1.9361   -1.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5487    0.7865    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249    1.9577    1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671    2.8798    2.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315    2.7110    3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904    1.5843    2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    0.6663    2.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050   -0.0045    3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474   -1.5964    3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -1.5216    3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -2.4545    1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -1.4364    1.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.4235    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606   -1.7827   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -1.9533   -2.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4692   -0.4466   -2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572   -1.9692    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -1.9878   -0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -1.1430   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -1.3795    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -1.1251   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    0.2117   -0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -3.4615   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -3.0817   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -1.0095   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    0.2141   -4.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    2.5353   -4.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    3.6575   -2.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    2.4600   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774    2.1753    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    3.7794    2.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756    3.4368    3.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281    1.4388    3.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.2055    1.9974 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
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 13  1  0
 24 19  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  6 31  1  0
  6 32  1  0
  6 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 18 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dinor-levomethadyl acetic acid	Generator
1 alpha-Acetyldinormethadol maleate, (r,r)-(+-)-isomer	MeSH, HMDB
1 alpha-Acetyldinormethadol maleate, (S-(r,r))-isomer	MeSH, HMDB
1 alpha-Acetyldinormethadol maleate	MeSH, HMDB
1 alpha-Acetyldinormethadol, (R-(r,r))-isomer	MeSH, HMDB
DNLAAM	MeSH, HMDB
1 alpha-Acetyldinormethadol	MeSH, HMDB
1 alpha-Acetyldinormethadol, (-)-(S-(r,r))-isomer	MeSH, HMDB
Dinor-laam	MeSH, HMDB
DinorLAAM	MeSH, HMDB
1 alpha-Acetyldinormethadol, hydrochloride, (S-(r,r))-isomer	MeSH, HMDB
L-alpha-Dinoracetylmethadol	MeSH, HMDB

Chemical Formula

C₂₁H₂₇NO₂

Average Molecular Weight

325.4446

Monoisotopic Molecular Weight

325.204179113

IUPAC Name

6-amino-4,4-diphenylheptan-3-yl acetate

Traditional Name

6-amino-4,4-diphenylheptan-3-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H27NO2/c1-4-20(24-17(3)23)21(15-16(2)22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,16,20H,4,15,22H2,1-3H3

InChI Key

FYQILXMAOLDNOY-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
Monocarboxylic acid or derivatives
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
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 (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0015 g/L	ALOGPS
logP	4.7	ALOGPS
logP	4.07	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	10.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.79 m³·mol⁻¹	ChemAxon
Polarizability	37.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.195	31661259
DarkChem	[M-H]-	176.49	31661259
DeepCCS	[M+H]+	184.129	30932474
DeepCCS	[M-H]-	181.771	30932474
DeepCCS	[M-2H]-	215.933	30932474
DeepCCS	[M+Na]+	191.545	30932474
AllCCS	[M+H]+	181.1	32859911
AllCCS	[M+H-H2O]+	177.9	32859911
AllCCS	[M+NH4]+	184.0	32859911
AllCCS	[M+Na]+	184.9	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	185.4	32859911
AllCCS	[M+HCOO]-	185.9	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.	7.79 minutes	32390414
Predicted by Siyang on May 30, 2022	14.7767 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.31 minutes	32390414

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
dinor-Levomethadyl acetate	CCC(OC(C)=O)C(CC(C)N)(C1=CC=CC=C1)C1=CC=CC=C1	3015.5	Standard polar	33892256
dinor-Levomethadyl acetate	CCC(OC(C)=O)C(CC(C)N)(C1=CC=CC=C1)C1=CC=CC=C1	2196.5	Standard non polar	33892256
dinor-Levomethadyl acetate	CCC(OC(C)=O)C(CC(C)N)(C1=CC=CC=C1)C1=CC=CC=C1	2205.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
dinor-Levomethadyl acetate,1TMS,isomer #1	CCC(OC(C)=O)C(CC(C)N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2418.5	Semi standard non polar	33892256
dinor-Levomethadyl acetate,1TMS,isomer #1	CCC(OC(C)=O)C(CC(C)N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2395.1	Standard non polar	33892256
dinor-Levomethadyl acetate,1TMS,isomer #1	CCC(OC(C)=O)C(CC(C)N[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3053.0	Standard polar	33892256
dinor-Levomethadyl acetate,2TMS,isomer #1	CCC(OC(C)=O)C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2629.9	Semi standard non polar	33892256
dinor-Levomethadyl acetate,2TMS,isomer #1	CCC(OC(C)=O)C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2493.5	Standard non polar	33892256
dinor-Levomethadyl acetate,2TMS,isomer #1	CCC(OC(C)=O)C(CC(C)N([Si](C)(C)C)[Si](C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2931.3	Standard polar	33892256
dinor-Levomethadyl acetate,1TBDMS,isomer #1	CCC(OC(C)=O)C(CC(C)N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2649.8	Semi standard non polar	33892256
dinor-Levomethadyl acetate,1TBDMS,isomer #1	CCC(OC(C)=O)C(CC(C)N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2580.0	Standard non polar	33892256
dinor-Levomethadyl acetate,1TBDMS,isomer #1	CCC(OC(C)=O)C(CC(C)N[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3136.9	Standard polar	33892256
dinor-Levomethadyl acetate,2TBDMS,isomer #1	CCC(OC(C)=O)C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3069.0	Semi standard non polar	33892256
dinor-Levomethadyl acetate,2TBDMS,isomer #1	CCC(OC(C)=O)C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2828.3	Standard non polar	33892256
dinor-Levomethadyl acetate,2TBDMS,isomer #1	CCC(OC(C)=O)C(CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	3030.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - dinor-Levomethadyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-8090000000-9bfbb8821f0593883bcd	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dinor-Levomethadyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dinor-Levomethadyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dinor-Levomethadyl 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 - dinor-Levomethadyl acetate 10V, Positive-QTOF	splash10-056r-0059000000-48ee47febe0bc10c3111	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dinor-Levomethadyl acetate 20V, Positive-QTOF	splash10-067j-1092000000-8fe01e2826f76daa7175	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dinor-Levomethadyl acetate 40V, Positive-QTOF	splash10-0avl-3090000000-ffcdf263f6f8b5d07e28	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dinor-Levomethadyl acetate 10V, Negative-QTOF	splash10-00di-1069000000-526202149257afaafe5a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dinor-Levomethadyl acetate 20V, Negative-QTOF	splash10-05ai-4094000000-5e80bf354fb4da9cf1fa	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dinor-Levomethadyl acetate 40V, Negative-QTOF	splash10-066u-6090000000-fb7e282077c52ca1a6ce	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dinor-Levomethadyl acetate 10V, Positive-QTOF	splash10-00or-0079000000-e3021363bf9c1309688b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dinor-Levomethadyl acetate 20V, Positive-QTOF	splash10-0a6r-2293000000-d7974424e23465ad4573	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dinor-Levomethadyl acetate 40V, Positive-QTOF	splash10-0a4i-3980000000-c1970b936c054170aae4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dinor-Levomethadyl acetate 10V, Negative-QTOF	splash10-05fr-6019000000-39c7ca89c641a55a83ae	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dinor-Levomethadyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dinor-Levomethadyl acetate 40V, Negative-QTOF	splash10-0a6r-2960000000-e6261d8e32674ffd45a1	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

148974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

170384

PDB ID

Not Available

ChEBI ID

174364

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 dinor-Levomethadyl acetate (HMDB0061138)

MOL for HMDB0061138 (dinor-Levomethadyl acetate)

3D MOL for HMDB0061138 (dinor-Levomethadyl acetate)

3D SDF for HMDB0061138 (dinor-Levomethadyl acetate)

3D-SDF for HMDB0061138 (dinor-Levomethadyl acetate)

PDB for HMDB0061138 (dinor-Levomethadyl acetate)

3D PDB for HMDB0061138 (dinor-Levomethadyl acetate)

SMILES for HMDB0061138 (dinor-Levomethadyl acetate)

INCHI for HMDB0061138 (dinor-Levomethadyl acetate)

Structure for HMDB0061138 (dinor-Levomethadyl acetate)

3D Structure for HMDB0061138 (dinor-Levomethadyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra