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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:46:07 UTC

Update Date

2021-09-26 23:06:30 UTC

HMDB ID

HMDB0253353

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide

Description

2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide 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 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[2-[(1r,2r)-1-(5-tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide 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

  Mrv1652309112113462D          

 30 31  0  0  0  0            999 V2000
    0.7858    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0253353
     RDKit          3D
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypro...
 64 65  0  0  0  0  0  0  0  0999 V2000
   -1.2423   -1.3813    3.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -1.1399    1.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.6291    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -0.3714    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    0.1356    1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5383    0.0074   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1690    1.3831   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    2.0952   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4650    3.9034    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7625    3.0889    1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -2.0428   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -2.3824   -2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -3.1642   -0.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -3.7201    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -4.1762   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6805   -1.9602   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 15  1  0
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 30 64  1  0
M  END

  Mrv1652309112113462D          

 30 31  0  0  0  0            999 V2000
    0.7858    0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9355   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5539   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0253353

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C=C(C=C1)C(C)(C)C)C(O)(C(C)N(C)C)C1=CC=CC=C1OCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N2O4/c1-16(26(5)6)24(28,18-10-8-9-11-21(18)30-15-22(25)27)19-14-17(23(2,3)4)12-13-20(19)29-7/h8-14,16,28H,15H2,1-7H3,(H2,25,27)

> <INCHI_KEY>
DLGGQRFVOGBFAX-UHFFFAOYSA-N

> <FORMULA>
C24H34N2O4

> <MOLECULAR_WEIGHT>
414.546

> <EXACT_MASS>
414.251857583

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
46.16129290425003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[1-(5-tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy}acetamide

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.1111593253333334

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.493184754228302

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.493277128445506

> <JCHEM_PKA_STRONGEST_BASIC>
8.560726171202003

> <JCHEM_POLAR_SURFACE_AREA>
85.02

> <JCHEM_REFRACTIVITY>
119.18430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[1-(5-tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253353
     RDKit          3D
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypro...
 64 65  0  0  0  0  0  0  0  0999 V2000
   -1.2423   -1.3813    3.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -1.1399    1.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0696   -0.6291    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1283   -0.3714    2.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313    0.1356    1.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    0.3897    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    0.9169   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -0.1623    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.2959   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    2.1595    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    0.1280   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.3897    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8683   -0.6850   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    0.0805   -2.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639   -0.0181   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -0.6598   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    0.0074   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485    1.3828   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    2.0619   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690    1.3831   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    2.0952   -0.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    3.4945   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    3.9034    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    5.2836    1.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    3.0889    1.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -2.0428   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646   -2.3824   -2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -3.1642   -0.7094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562   -3.7201    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463   -4.1762   -1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -2.2413    3.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815   -0.4717    3.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3110   -1.6593    3.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671   -0.5947    3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.3247    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083    0.0885   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584   -1.1325   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -0.2592    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    2.0184   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    1.8519   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    0.4312   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    2.0941    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    2.9984    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    2.3567    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    0.3681   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -0.4219   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -1.7393   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -0.5437   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    1.8991   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    3.1294   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    3.9178   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    3.9554   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    5.9451    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291    5.6517    2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -1.9602   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.3254   -3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -3.4952   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -1.8594   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246   -3.2973    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -3.7532    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -4.8305    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -3.8473   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3532   -5.1157   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -4.3673   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 13 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 12  3  1  0
 20 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 14 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 22 51  1  0
 22 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 27 58  1  0
 29 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.467   0.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.747  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.746  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.413  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.921  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.255  -1.540   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -0.921   0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.700  -2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.367  -1.127   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.954   3.437   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.414   2.310   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       2.104   2.104   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4   15   27                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    3   16   20                                                  
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   16   26                                                       
CONECT   26   25                                                            
CONECT   27    3                                                            
CONECT   28    2   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0253353
HETATM    1  C1  UNL     1      -1.242  -1.381   3.350  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.142  -1.140   1.968  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.070  -0.629   1.478  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.128  -0.371   2.333  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.331   0.136   1.888  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.469   0.390   0.547  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.758   0.917  -0.018  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.785  -0.162   0.092  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.541   1.296  -1.467  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.217   2.160   0.691  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.417   0.128  -0.271  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.173  -0.390   0.131  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.868  -0.685  -0.879  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.453   0.080  -2.044  1.00  0.00           O  
HETATM   15  C13 UNL     1      -2.164  -0.018  -0.609  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.351  -0.660  -0.520  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.538   0.007  -0.334  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.548   1.383  -0.233  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.350   2.062  -0.320  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.169   1.383  -0.503  1.00  0.00           C  
HETATM   21  O3  UNL     1      -0.990   2.095  -0.579  1.00  0.00           O  
HETATM   22  C19 UNL     1      -0.986   3.495  -0.435  1.00  0.00           C  
HETATM   23  C20 UNL     1      -1.465   3.903   0.924  1.00  0.00           C  
HETATM   24  N1  UNL     1      -1.591   5.284   1.212  1.00  0.00           N  
HETATM   25  O4  UNL     1      -1.763   3.089   1.827  1.00  0.00           O  
HETATM   26  C21 UNL     1      -0.951  -2.043  -1.422  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.365  -2.382  -2.148  1.00  0.00           C  
HETATM   28  N2  UNL     1      -1.310  -3.164  -0.709  1.00  0.00           N  
HETATM   29  C23 UNL     1      -0.556  -3.720   0.320  1.00  0.00           C  
HETATM   30  C24 UNL     1      -1.946  -4.176  -1.567  1.00  0.00           C  
HETATM   31  H1  UNL     1      -0.555  -2.241   3.573  1.00  0.00           H  
HETATM   32  H2  UNL     1      -0.982  -0.472   3.941  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.311  -1.659   3.576  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.967  -0.595   3.398  1.00  0.00           H  
HETATM   35  H5  UNL     1       3.122   0.325   2.595  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.608   0.088  -0.617  1.00  0.00           H  
HETATM   37  H7  UNL     1       4.358  -1.132  -0.254  1.00  0.00           H  
HETATM   38  H8  UNL     1       5.231  -0.259   1.087  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.724   2.018  -1.505  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.456   1.852  -1.791  1.00  0.00           H  
HETATM   41  H11 UNL     1       3.460   0.431  -2.143  1.00  0.00           H  
HETATM   42  H12 UNL     1       4.106   2.094   1.787  1.00  0.00           H  
HETATM   43  H13 UNL     1       3.597   2.998   0.290  1.00  0.00           H  
HETATM   44  H14 UNL     1       5.292   2.357   0.481  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.557   0.368  -1.338  1.00  0.00           H  
HETATM   46  H16 UNL     1       0.130  -0.422  -2.611  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.329  -1.739  -0.607  1.00  0.00           H  
HETATM   48  H18 UNL     1      -5.480  -0.544  -0.263  1.00  0.00           H  
HETATM   49  H19 UNL     1      -5.513   1.899  -0.097  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.410   3.129  -0.265  1.00  0.00           H  
HETATM   51  H21 UNL     1       0.040   3.918  -0.542  1.00  0.00           H  
HETATM   52  H22 UNL     1      -1.612   3.955  -1.225  1.00  0.00           H  
HETATM   53  H23 UNL     1      -1.752   5.945   0.421  1.00  0.00           H  
HETATM   54  H24 UNL     1      -1.529   5.652   2.194  1.00  0.00           H  
HETATM   55  H25 UNL     1      -1.680  -1.960  -2.317  1.00  0.00           H  
HETATM   56  H26 UNL     1       0.273  -2.325  -3.245  1.00  0.00           H  
HETATM   57  H27 UNL     1       0.566  -3.495  -1.979  1.00  0.00           H  
HETATM   58  H28 UNL     1       1.230  -1.859  -1.743  1.00  0.00           H  
HETATM   59  H29 UNL     1       0.425  -3.297   0.539  1.00  0.00           H  
HETATM   60  H30 UNL     1      -1.168  -3.753   1.266  1.00  0.00           H  
HETATM   61  H31 UNL     1      -0.405  -4.831   0.109  1.00  0.00           H  
HETATM   62  H32 UNL     1      -1.925  -3.847  -2.626  1.00  0.00           H  
HETATM   63  H33 UNL     1      -1.353  -5.116  -1.511  1.00  0.00           H  
HETATM   64  H34 UNL     1      -3.005  -4.367  -1.284  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   34
CONECT    5    6    6   35
CONECT    6    7   11
CONECT    7    8    9   10
CONECT    8   36   37   38
CONECT    9   39   40   41
CONECT   10   42   43   44
CONECT   11   12   12   45
CONECT   12   13
CONECT   13   14   15   26
CONECT   14   46
CONECT   15   16   16   20
CONECT   16   17   47
CONECT   17   18   18   48
CONECT   18   19   49
CONECT   19   20   20   50
CONECT   20   21
CONECT   21   22
CONECT   22   23   51   52
CONECT   23   24   25   25
CONECT   24   53   54
CONECT   26   27   28   55
CONECT   27   56   57   58
CONECT   28   29   30
CONECT   29   59   60   61
CONECT   30   62   63   64
END

HMDB0253353
     RDKit          3D
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypro...
 64 65  0  0  0  0  0  0  0  0999 V2000
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    0.9671   -0.5947    3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    0.3247    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6083    0.0885   -0.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2310   -0.2592    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    2.0184   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559    1.8519   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4601    0.4312   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060    2.0941    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    2.9984    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    2.3567    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    0.3681   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -0.4219   -2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -1.7393   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4805   -0.5437   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    1.8991   -0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    3.1294   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    3.9178   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    3.9554   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7524    5.9451    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291    5.6517    2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805   -1.9602   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -2.3254   -3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -3.4952   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -1.8594   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1679   -3.7532    1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -4.8305    0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -3.8473   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0052   -4.3673   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{2-[1-(5-tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy}ethanimidate	HMDB

Chemical Formula

C₂₄H₃₄N₂O₄

Average Molecular Weight

414.546

Monoisotopic Molecular Weight

414.251857583

IUPAC Name

2-{2-[1-(5-tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy}acetamide

Traditional Name

2-{2-[1-(5-tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy}acetamide

CAS Registry Number

Not Available

SMILES

COC1=C(C=C(C=C1)C(C)(C)C)C(O)(C(C)N(C)C)C1=CC=CC=C1OCC(N)=O

InChI Identifier

InChI=1S/C24H34N2O4/c1-16(26(5)6)24(28,18-10-8-9-11-21(18)30-15-22(25)27)19-14-17(23(2,3)4)12-13-20(19)29-7/h8-14,16,28H,15H2,1-7H3,(H2,25,27)

InChI Key

DLGGQRFVOGBFAX-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
Amphetamine or derivatives
Phenylpropane
Phenol ether
Phenoxy compound
Anisole
Methoxybenzene
Aralkylamine
Alkyl aryl ether
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Primary carboxylic acid amide
1,2-aminoalcohol
Carboxamide group
Amino acid or derivatives
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
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)

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
logP	3.33	ALOGPS
logP	3.11	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	8.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	85.02 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	119.18 m³·mol⁻¹	ChemAxon
Polarizability	46.16 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
DeepCCS	[M+H]+	200.091	30932474
DeepCCS	[M-H]-	197.733	30932474
DeepCCS	[M-2H]-	231.908	30932474
DeepCCS	[M+Na]+	207.029	30932474
AllCCS	[M+H]+	200.2	32859911
AllCCS	[M+H-H2O]+	197.7	32859911
AllCCS	[M+NH4]+	202.5	32859911
AllCCS	[M+Na]+	203.1	32859911
AllCCS	[M-H]-	210.5	32859911
AllCCS	[M+Na-2H]-	211.5	32859911
AllCCS	[M+HCOO]-	212.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide	COC1=C(C=C(C=C1)C(C)(C)C)C(O)(C(C)N(C)C)C1=CC=CC=C1OCC(N)=O	3648.0	Standard polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide	COC1=C(C=C(C=C1)C(C)(C)C)C(O)(C(C)N(C)C)C1=CC=CC=C1OCC(N)=O	3130.2	Standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide	COC1=C(C=C(C=C1)C(C)(C)C)C(O)(C(C)N(C)C)C1=CC=CC=C1OCC(N)=O	2977.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C)(C1=CC=CC=C1OCC(=O)N[Si](C)(C)C)C(C)N(C)C	2936.7	Semi standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C)(C1=CC=CC=C1OCC(=O)N[Si](C)(C)C)C(C)N(C)C	2885.4	Standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C)(C1=CC=CC=C1OCC(=O)N[Si](C)(C)C)C(C)N(C)C	3501.5	Standard polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TMS,isomer #2	COC1=CC=C(C(C)(C)C)C=C1C(O)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)N(C)C	3049.1	Semi standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TMS,isomer #2	COC1=CC=C(C(C)(C)C)C=C1C(O)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)N(C)C	3087.2	Standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TMS,isomer #2	COC1=CC=C(C(C)(C)C)C=C1C(O)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)N(C)C	3626.0	Standard polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,3TMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)N(C)C	3046.6	Semi standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,3TMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)N(C)C	3022.4	Standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,3TMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)N(C)C	3366.7	Standard polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TBDMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1OCC(=O)N[Si](C)(C)C(C)(C)C)C(C)N(C)C	3363.5	Semi standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TBDMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1OCC(=O)N[Si](C)(C)C(C)(C)C)C(C)N(C)C	3273.7	Standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TBDMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1OCC(=O)N[Si](C)(C)C(C)(C)C)C(C)N(C)C	3646.7	Standard polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TBDMS,isomer #2	COC1=CC=C(C(C)(C)C)C=C1C(O)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)N(C)C	3478.7	Semi standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TBDMS,isomer #2	COC1=CC=C(C(C)(C)C)C=C1C(O)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)N(C)C	3447.3	Standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,2TBDMS,isomer #2	COC1=CC=C(C(C)(C)C)C=C1C(O)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)N(C)C	3736.1	Standard polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,3TBDMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)N(C)C	3658.5	Semi standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,3TBDMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)N(C)C	3541.7	Standard non polar	33892256
2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide,3TBDMS,isomer #1	COC1=CC=C(C(C)(C)C)C=C1C(O[Si](C)(C)C(C)(C)C)(C1=CC=CC=C1OCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)N(C)C	3563.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9121000000-fa773a157ee087bbda38	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide GC-MS (TBDMS_1_2) - 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 - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide 10V, Positive-QTOF	splash10-014i-0001900000-1ab4b9e886fd397c1e30	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide 20V, Positive-QTOF	splash10-01ba-0029200000-b5d8a88178637a0b1125	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide 40V, Positive-QTOF	splash10-00di-9221000000-96453abf8991dc55ac67	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide 10V, Negative-QTOF	splash10-03di-0112900000-1fc90cfe23e278b3fb36	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide 20V, Negative-QTOF	splash10-0006-9111200000-18460b30c62deb168bef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide 40V, Negative-QTOF	splash10-0006-9511100000-9528079bc2f41792291d	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

20129678

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20832965

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 2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide (HMDB0253353)

MOL for HMDB0253353 (2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide)

3D MOL for HMDB0253353 (2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide)

3D SDF for HMDB0253353 (2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide)

3D-SDF for HMDB0253353 (2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide)

PDB for HMDB0253353 (2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide)

3D PDB for HMDB0253353 (2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide)

SMILES for HMDB0253353 (2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide)

INCHI for HMDB0253353 (2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide)

Structure for HMDB0253353 (2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide)

3D Structure for HMDB0253353 (2-[2-[(1R,2R)-1-(5-Tert-butyl-2-methoxyphenyl)-2-(dimethylamino)-1-hydroxypropyl]phenoxy]acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra