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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:03:35 UTC

Update Date

2021-09-26 23:02:37 UTC

HMDB ID

HMDB0250903

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deacetylmoxisylyte

Description

4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review very few articles have been published on 4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Deacetylmoxisylyte is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Deacetylmoxisylyte 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

HMDB0250903
     RDKit          3D
Deacetylmoxisylyte
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.8608   -3.2175   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -1.7916   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.1173   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    0.1940   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    0.9292   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.5121   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -0.5056    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.9299    0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    0.0956    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -2.0631    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    0.8598   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    2.2588    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.8799    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    3.1454   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    0.2216   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -1.1109   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.7557   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -3.9291   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -3.4879   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -3.3932   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -1.6613   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    0.1660   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.3813   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -1.3899    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.0349    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.8976    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    0.5515    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.3863    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557   -2.1398    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -1.8982    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -3.0258    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.2170    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    2.6540   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    2.5435    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    3.9954    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    2.9455   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    4.2008   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    3.1895    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    0.7074   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -2.7079   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
M  END


  Mrv1652309112110032D          

 17 17  0  0  0  0            999 V2000
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250903

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(OCCN(C)C)C=C(C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO2/c1-10(2)12-9-13(16)11(3)8-14(12)17-7-6-15(4)5/h8-10,16H,6-7H2,1-5H3

> <INCHI_KEY>
HJGRPZCEBPNMDU-UHFFFAOYSA-N

> <FORMULA>
C14H23NO2

> <MOLECULAR_WEIGHT>
237.343

> <EXACT_MASS>
237.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.271297446758126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenol

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.104377973344052

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.370802330179018

> <JCHEM_PKA_STRONGEST_BASIC>
8.807367679588655

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
71.75319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(dimethylamino)ethoxy]-5-isopropyl-2-methylphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250903
     RDKit          3D
Deacetylmoxisylyte
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.8608   -3.2175   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -1.7916   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.1173   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    0.1940   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    0.9292   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.5121   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -0.5056    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.9299    0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    0.0956    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -2.0631    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    0.8598   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    2.2588    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.8799    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    3.1454   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    0.2216   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -1.1109   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.7557   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -3.9291   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -3.4879   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -3.3932   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -1.6613   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    0.1660   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.3813   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -1.3899    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.0349    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.8976    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    0.5515    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.3863    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557   -2.1398    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -1.8982    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -3.0258    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.2170    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    2.6540   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    2.5435    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    3.9954    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    2.9455   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    4.2008   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    3.1895    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    0.7074   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -2.7079   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  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      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0250903
HETATM    1  C1  UNL     1      -1.861  -3.218  -1.408  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.915  -1.792  -0.953  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.714  -1.117  -0.778  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.643   0.194  -0.364  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.484   0.929  -0.171  1.00  0.00           O  
HETATM    6  C5  UNL     1       1.785   0.512  -0.310  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.207  -0.506   0.687  1.00  0.00           C  
HETATM    8  N1  UNL     1       3.585  -0.930   0.506  1.00  0.00           N  
HETATM    9  C7  UNL     1       4.543   0.096   0.799  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.837  -2.063   1.373  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.840   0.860  -0.117  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.838   2.259   0.334  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.231   2.880   0.321  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.833   3.145  -0.318  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.030   0.222  -0.281  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.081  -1.111  -0.700  1.00  0.00           C  
HETATM   17  O2  UNL     1      -4.288  -1.756  -0.864  1.00  0.00           O  
HETATM   18  H1  UNL     1      -1.868  -3.929  -0.548  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.714  -3.488  -2.057  1.00  0.00           H  
HETATM   20  H3  UNL     1      -0.956  -3.393  -2.030  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.209  -1.661  -1.013  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.026   0.166  -1.365  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.518   1.381  -0.193  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.581  -1.390   0.678  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.093  -0.035   1.705  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.556   0.898   0.012  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.425   0.552   1.808  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.554  -0.386   0.740  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.956  -2.140   1.512  1.00  0.00           H  
HETATM   30  H13 UNL     1       3.407  -1.898   2.365  1.00  0.00           H  
HETATM   31  H14 UNL     1       3.537  -3.026   0.906  1.00  0.00           H  
HETATM   32  H15 UNL     1      -1.574   2.217   1.437  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.774   2.654  -0.630  1.00  0.00           H  
HETATM   34  H17 UNL     1      -3.868   2.543   1.154  1.00  0.00           H  
HETATM   35  H18 UNL     1      -3.141   3.995   0.418  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.665   2.946  -1.398  1.00  0.00           H  
HETATM   37  H20 UNL     1      -1.239   4.201  -0.276  1.00  0.00           H  
HETATM   38  H21 UNL     1       0.101   3.190   0.279  1.00  0.00           H  
HETATM   39  H22 UNL     1      -4.000   0.707  -0.095  1.00  0.00           H  
HETATM   40  H23 UNL     1      -4.330  -2.708  -1.162  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3   16
CONECT    3    4   21
CONECT    4    5   11   11
CONECT    5    6
CONECT    6    7   22   23
CONECT    7    8   24   25
CONECT    8    9   10
CONECT    9   26   27   28
CONECT   10   29   30   31
CONECT   11   12   15
CONECT   12   13   14   32
CONECT   13   33   34   35
CONECT   14   36   37   38
CONECT   15   16   16   39
CONECT   16   17
CONECT   17   40
END

HMDB0250903
     RDKit          3D
Deacetylmoxisylyte
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.8608   -3.2175   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -1.7916   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139   -1.1173   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    0.1940   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4837    0.9292   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    0.5121   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -0.5056    0.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.9299    0.5059 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5428    0.0956    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -2.0631    1.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    0.8598   -0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    2.2588    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310    2.8799    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8328    3.1454   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0301    0.2216   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810   -1.1109   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.7557   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -3.9291   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140   -3.4879   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -3.3932   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -1.6613   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260    0.1660   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.3813   -0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811   -1.3899    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.0349    1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    0.8976    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4250    0.5515    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.3863    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9557   -2.1398    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4072   -1.8982    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5370   -3.0258    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.2170    1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    2.6540   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679    2.5435    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    3.9954    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6649    2.9455   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    4.2008   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    3.1895    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    0.7074   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3304   -2.7079   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  4 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 16  2  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 17 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deacetylmoxisylyte hydrochloride	MeSH

Chemical Formula

C₁₄H₂₃NO₂

Average Molecular Weight

237.343

Monoisotopic Molecular Weight

237.172878985

IUPAC Name

4-[2-(dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenol

Traditional Name

4-[2-(dimethylamino)ethoxy]-5-isopropyl-2-methylphenol

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(OCCN(C)C)C=C(C)C(O)=C1

InChI Identifier

InChI=1S/C14H23NO2/c1-10(2)12-9-13(16)11(3)8-14(12)17-7-6-15(4)5/h8-10,16H,6-7H2,1-5H3

InChI Key

HJGRPZCEBPNMDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
4-alkoxyphenol
Cumene
Phenylpropane
Phenoxy compound
O-cresol
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
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)

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	2.86	ALOGPS
logP	3.1	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	10.37	ChemAxon
pKa (Strongest Basic)	8.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.7 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.75 m³·mol⁻¹	ChemAxon
Polarizability	28.27 Å³	ChemAxon
Number of Rings	1	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]+	163.436	30932474
DeepCCS	[M-H]-	161.078	30932474
DeepCCS	[M-2H]-	193.965	30932474
DeepCCS	[M+Na]+	169.53	30932474
AllCCS	[M+H]+	154.4	32859911
AllCCS	[M+H-H2O]+	150.8	32859911
AllCCS	[M+NH4]+	157.9	32859911
AllCCS	[M+Na]+	158.8	32859911
AllCCS	[M-H]-	162.1	32859911
AllCCS	[M+Na-2H]-	162.8	32859911
AllCCS	[M+HCOO]-	163.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deacetylmoxisylyte	CC(C)C1=C(OCCN(C)C)C=C(C)C(O)=C1	2449.8	Standard polar	33892256
Deacetylmoxisylyte	CC(C)C1=C(OCCN(C)C)C=C(C)C(O)=C1	1775.9	Standard non polar	33892256
Deacetylmoxisylyte	CC(C)C1=C(OCCN(C)C)C=C(C)C(O)=C1	1802.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylmoxisylyte GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9310000000-cceb20a1658b86aa2d64	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylmoxisylyte GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylmoxisylyte GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deacetylmoxisylyte GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - Deacetylmoxisylyte 10V, Positive-QTOF	splash10-000i-4390000000-79eb09c75b400caf6224	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylmoxisylyte 20V, Positive-QTOF	splash10-00di-9200000000-cf1030c84e96b3d46150	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylmoxisylyte 40V, Positive-QTOF	splash10-00di-9100000000-693ca693f9c3099b7d2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylmoxisylyte 10V, Negative-QTOF	splash10-014i-0920000000-c1182a5955a947067b18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylmoxisylyte 20V, Negative-QTOF	splash10-00ks-2930000000-d5e47f48d593c2a83c7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deacetylmoxisylyte 40V, Negative-QTOF	splash10-00kb-1900000000-b31f883a25b269a33fee	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

26133

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 Deacetylmoxisylyte (HMDB0250903)

MOL for HMDB0250903 (Deacetylmoxisylyte)

3D MOL for HMDB0250903 (Deacetylmoxisylyte)

3D SDF for HMDB0250903 (Deacetylmoxisylyte)

3D-SDF for HMDB0250903 (Deacetylmoxisylyte)

PDB for HMDB0250903 (Deacetylmoxisylyte)

3D PDB for HMDB0250903 (Deacetylmoxisylyte)

SMILES for HMDB0250903 (Deacetylmoxisylyte)

INCHI for HMDB0250903 (Deacetylmoxisylyte)

Structure for HMDB0250903 (Deacetylmoxisylyte)

3D Structure for HMDB0250903 (Deacetylmoxisylyte)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra