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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:43:46 UTC

Update Date

2021-09-26 23:03:21 UTC

HMDB ID

HMDB0251371

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dimepheptanol

Description

6-(dimethylamino)-4,4-diphenylheptan-3-ol 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. Based on a literature review very few articles have been published on 6-(dimethylamino)-4,4-diphenylheptan-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimepheptanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimepheptanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0251371
     RDKit          3D
Dimepheptanol
 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.8398    3.3730   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    2.4014   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.6862   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    2.5593    0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.3456    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.0984    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    0.3077    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.0190    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.6252   -1.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.9868   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.1950   -2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    0.2053    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.3319    2.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -0.4689    3.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -0.0534    3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    0.4910    2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.6167    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -0.7289   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.8125   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -1.8549   -2.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -2.8562   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -2.8322   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -1.7988    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    2.8884   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    4.3560   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    3.5247   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    1.8246   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    3.0472   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    1.4786   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    3.1525    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.0011    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    0.6292    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    1.2928   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -0.7316    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    0.9167    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.4890    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -2.1330    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.5301   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -2.4428   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.5649   -3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.8755   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563   -0.7284   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.6981    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -0.8946    4.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.1528    4.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    0.8106    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.0379    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -0.0743   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -1.8107   -3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -3.6494   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -3.6447   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -1.8101    1.0796 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 12  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
M  END


  Mrv1652306031607382D          

 23 24  0  0  0  0            999 V2000
    1.5099    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    2.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    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
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    2.9980    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 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20  5  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251371

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3

> <INCHI_KEY>
QIRAYNIFEOXSPW-UHFFFAOYSA-N

> <FORMULA>
C21H29NO

> <MOLECULAR_WEIGHT>
311.469

> <EXACT_MASS>
311.224914558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70357639993564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.443643929666666

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.52344800083879

> <JCHEM_PKA_STRONGEST_BASIC>
9.571360351013027

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
108.7061

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimepheptanol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0251371
     RDKit          3D
Dimepheptanol
 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.8398    3.3730   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    2.4014   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.6862   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    2.5593    0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.3456    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.0984    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    0.3077    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.0190    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.6252   -1.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.9868   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.1950   -2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    0.2053    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.3319    2.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -0.4689    3.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -0.0534    3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    0.4910    2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.6167    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -0.7289   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.8125   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -1.8549   -2.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -2.8562   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -2.8322   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -1.7988    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    2.8884   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    4.3560   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    3.5247   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    1.8246   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    3.0472   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    1.4786   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    3.1525    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.0011    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    0.6292    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    1.2928   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -0.7316    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    0.9167    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.4890    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -2.1330    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.5301   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -2.4428   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.5649   -3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.8755   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563   -0.7284   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.6981    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -0.8946    4.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.1528    4.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    0.8106    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.0379    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -0.0743   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -1.8107   -3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -3.6494   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -3.6447   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -1.8101    1.0796 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 12  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       2.818   8.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.658   4.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.288   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.288   4.263   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.358   8.264   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.208   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.978   5.596   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.128   6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      10.518   5.596   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       4.358   5.596   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   17                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5    1   20                                                       
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   18                                                       
CONECT   13    9   18                                                       
CONECT   14   10   19                                                       
CONECT   15   11   19                                                       
CONECT   16   17   21                                                       
CONECT   17    2   16   22                                                  
CONECT   18   12   13   21                                                  
CONECT   19   14   15   21                                                  
CONECT   20    5   21   23                                                  
CONECT   21   16   18   19   20                                             
CONECT   22    3    4   17                                                  
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0251371
HETATM    1  C1  UNL     1      -0.840   3.373  -1.931  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.081   2.401  -1.171  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.706   1.686  -0.137  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.250   2.559   0.823  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.359   0.346   0.344  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.982   0.098   0.886  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.181   0.308   0.020  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.444  -0.019   0.853  1.00  0.00           C  
HETATM    9  N1  UNL     1       2.248  -0.625  -1.093  1.00  0.00           N  
HETATM   10  C8  UNL     1       2.393  -1.987  -0.700  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.200  -0.195  -2.083  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.280   0.205   1.590  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.780  -0.332   2.720  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.604  -0.469   3.867  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.903  -0.053   3.815  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.396   0.491   2.657  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.579   0.617   1.549  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.882  -0.729  -0.524  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.716  -0.812  -1.886  1.00  0.00           C  
HETATM   20  C18 UNL     1      -1.232  -1.855  -2.662  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.936  -2.856  -2.089  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.136  -2.832  -0.733  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.622  -1.799   0.013  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.815   2.888  -2.027  1.00  0.00           H  
HETATM   25  H2  UNL     1      -0.867   4.356  -1.454  1.00  0.00           H  
HETATM   26  H3  UNL     1      -0.441   3.525  -2.961  1.00  0.00           H  
HETATM   27  H4  UNL     1       0.615   1.825  -1.897  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.896   3.047  -0.689  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.702   1.479  -0.747  1.00  0.00           H  
HETATM   30  H7  UNL     1      -0.572   3.153   1.219  1.00  0.00           H  
HETATM   31  H8  UNL     1       1.024  -1.001   1.157  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.195   0.629   1.833  1.00  0.00           H  
HETATM   33  H10 UNL     1       2.366   1.293  -0.372  1.00  0.00           H  
HETATM   34  H11 UNL     1       3.183  -0.732   1.657  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.867   0.917   1.270  1.00  0.00           H  
HETATM   36  H13 UNL     1       4.205  -0.489   0.215  1.00  0.00           H  
HETATM   37  H14 UNL     1       3.008  -2.133   0.212  1.00  0.00           H  
HETATM   38  H15 UNL     1       2.886  -2.530  -1.554  1.00  0.00           H  
HETATM   39  H16 UNL     1       1.395  -2.443  -0.578  1.00  0.00           H  
HETATM   40  H17 UNL     1       2.895  -0.565  -3.099  1.00  0.00           H  
HETATM   41  H18 UNL     1       3.415   0.876  -2.083  1.00  0.00           H  
HETATM   42  H19 UNL     1       4.156  -0.728  -1.848  1.00  0.00           H  
HETATM   43  H20 UNL     1       0.222  -0.698   2.885  1.00  0.00           H  
HETATM   44  H21 UNL     1      -1.227  -0.895   4.781  1.00  0.00           H  
HETATM   45  H22 UNL     1      -3.553  -0.153   4.695  1.00  0.00           H  
HETATM   46  H23 UNL     1      -4.430   0.811   2.648  1.00  0.00           H  
HETATM   47  H24 UNL     1      -3.004   1.038   0.684  1.00  0.00           H  
HETATM   48  H25 UNL     1      -0.171  -0.074  -2.408  1.00  0.00           H  
HETATM   49  H26 UNL     1      -1.033  -1.811  -3.741  1.00  0.00           H  
HETATM   50  H27 UNL     1      -2.320  -3.649  -2.725  1.00  0.00           H  
HETATM   51  H28 UNL     1      -2.706  -3.645  -0.279  1.00  0.00           H  
HETATM   52  H29 UNL     1      -1.797  -1.810   1.080  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3   27   28
CONECT    3    4    5   29
CONECT    4   30
CONECT    5    6   12   18
CONECT    6    7   31   32
CONECT    7    8    9   33
CONECT    8   34   35   36
CONECT    9   10   11
CONECT   10   37   38   39
CONECT   11   40   41   42
CONECT   12   13   13   17
CONECT   13   14   43
CONECT   14   15   15   44
CONECT   15   16   45
CONECT   16   17   17   46
CONECT   17   47
CONECT   18   19   19   23
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   21   22   50
CONECT   22   23   23   51
CONECT   23   52
END

HMDB0251371
     RDKit          3D
Dimepheptanol
 52 53  0  0  0  0  0  0  0  0999 V2000
   -0.8398    3.3730   -1.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    2.4014   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    1.6862   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497    2.5593    0.8234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    0.3456    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.0984    0.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812    0.3077    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444   -0.0190    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.6252   -1.0929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.9868   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999   -0.1950   -2.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    0.2053    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803   -0.3319    2.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -0.4689    3.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9027   -0.0534    3.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    0.4910    2.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.6167    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -0.7289   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -0.8125   -1.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -1.8549   -2.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -2.8562   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1364   -2.8322   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -1.7988    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    2.8884   -2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    4.3560   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405    3.5247   -2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    1.8246   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961    3.0472   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7019    1.4786   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    3.1525    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0237   -1.0011    1.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1946    0.6292    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    1.2928   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1828   -0.7316    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671    0.9167    1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055   -0.4890    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079   -2.1330    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.5301   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -2.4428   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -0.5649   -3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    0.8755   -2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563   -0.7284   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.6981    2.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273   -0.8946    4.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.1528    4.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    0.8106    2.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.0379    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1711   -0.0743   -2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0331   -1.8107   -3.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -3.6494   -2.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7059   -3.6447   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -1.8101    1.0796 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 12  1  0
 23 18  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
 13 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 22 51  1  0
 23 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
NIH-2933Dimepheptanol	ChEMBL
Methadol	ChEMBL, MeSH
Bimethadol	ChEMBL
Racemethadol	ChEMBL
Amidol	ChEMBL
(3R,6R)-3-Acetoxy-6-dimethylamino-4,4-diphenylheptane	MeSH
6-(dimethylamino)-4,4-Diphenyl-3-heptanol acetate	MeSH
Acemethadone	MeSH
Acetylmethadol	MeSH
Alphacetylmethadol	MeSH
Amidolacetate	MeSH
LAAM	MeSH
levo alpha Acetylmethadol	MeSH
levo-alpha-Acetylmethadol	MeSH
Levoacetylmethadol	MeSH
Levomethadyl	MeSH
Levomethadyl acetate	MeSH
Levomethadyl acetate hydrochloride	MeSH
Methadyl acetate	MeSH
ORLAAM	MeSH

Chemical Formula

C₂₁H₂₉NO

Average Molecular Weight

311.469

Monoisotopic Molecular Weight

311.224914558

IUPAC Name

6-(dimethylamino)-4,4-diphenylheptan-3-ol

Traditional Name

dimepheptanol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3

InChI Key

QIRAYNIFEOXSPW-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
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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)

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
logP	4.21	ALOGPS
logP	4.44	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	9.57	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.71 m³·mol⁻¹	ChemAxon
Polarizability	36.7 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
DeepCCS	[M+H]+	178.946	30932474
DeepCCS	[M-H]-	176.588	30932474
DeepCCS	[M-2H]-	210.107	30932474
DeepCCS	[M+Na]+	185.365	30932474
AllCCS	[M+H]+	179.0	32859911
AllCCS	[M+H-H2O]+	175.8	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.7	32859911
AllCCS	[M-H]-	183.1	32859911
AllCCS	[M+Na-2H]-	183.5	32859911
AllCCS	[M+HCOO]-	183.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimepheptanol	CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2794.4	Standard polar	33892256
Dimepheptanol	CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2217.4	Standard non polar	33892256
Dimepheptanol	CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1	2158.6	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 - Dimepheptanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-7090000000-f4495ab31ae8545a67f7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimepheptanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimepheptanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dimepheptanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Dimepheptanol 10V, Positive-QTOF	splash10-01ox-0096000000-4db21ddf8213db71b973	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimepheptanol 20V, Positive-QTOF	splash10-022c-6092000000-3d94e8bf12e788428a76	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimepheptanol 40V, Positive-QTOF	splash10-05fr-6190000000-ca628d20c2a023227bf6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimepheptanol 10V, Negative-QTOF	splash10-03di-0029000000-3db5d643514683452c15	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimepheptanol 20V, Negative-QTOF	splash10-03di-2097000000-85c73afa0f21265b0c70	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimepheptanol 40V, Negative-QTOF	splash10-0adi-9480000000-2e69830dab3328e7cdf3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimepheptanol 10V, Positive-QTOF	splash10-03di-0097000000-9eeb6a195117f87c5024	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimepheptanol 20V, Positive-QTOF	splash10-0rk9-1291000000-405cd6788144dd42457b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimepheptanol 40V, Positive-QTOF	splash10-014i-3920000000-d50e9681dc7a7b87be2a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimepheptanol 10V, Negative-QTOF	splash10-03di-3029000000-f1baa17c2736219dca0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimepheptanol 20V, Negative-QTOF	splash10-0a4i-2291000000-b79aaf03339892716e3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimepheptanol 40V, Negative-QTOF	splash10-00b9-0910000000-9cc2da7b315251691868	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

26418

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Dimepheptanol (HMDB0251371)

MOL for HMDB0251371 (Dimepheptanol)

3D MOL for HMDB0251371 (Dimepheptanol)

3D SDF for HMDB0251371 (Dimepheptanol)

3D-SDF for HMDB0251371 (Dimepheptanol)

PDB for HMDB0251371 (Dimepheptanol)

3D PDB for HMDB0251371 (Dimepheptanol)

SMILES for HMDB0251371 (Dimepheptanol)

INCHI for HMDB0251371 (Dimepheptanol)

Structure for HMDB0251371 (Dimepheptanol)

3D Structure for HMDB0251371 (Dimepheptanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra