Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:23:31 UTC

Update Date

2021-09-26 23:09:20 UTC

HMDB ID

HMDB0254909

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Moxisylyte

Description

Moxisylyte, also known as carlytene or thymoxyalcylamine, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Moxisylyte is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Moxisylyte is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Moxisylyte 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

HMDB0254909
     RDKit          3D
Moxisylyte
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.2876    0.5905    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.4607    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386    0.2676   -0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.5542    1.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    0.4487    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -0.7466    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.8710    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -2.1755    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -3.2976    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -2.5365   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.2713    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    0.1964   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    1.4057   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    1.2914   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    0.7361   -0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    0.6639   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -0.6230    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.4851    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.5880    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    2.9047    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    0.9611    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8170   -0.3999    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    1.2162    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -1.6182    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -2.1583    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -3.2633    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -4.2508    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -3.3514    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -3.4880   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -2.7866   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -1.7276   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    2.1863    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    1.8115   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    0.7492   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    2.3307   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    0.7511   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939    1.5058   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -0.3098   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -1.2594    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -1.0353   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.6199    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    2.4018   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    3.3685   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    2.7923    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    3.5800    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 19  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  8 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
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
M  END

  Mrv1572010191516142D          

 20 20  0  0  0  0            999 V2000
   -0.0207   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1392   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808    1.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -0.2077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -0.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7  9  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
  1  2  2  0  0  0  0
  6 19  1  0  0  0  0
  1  3  1  0  0  0  0
  6 20  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254909

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3

> <INCHI_KEY>
VRYMTAVOXVTQEF-UHFFFAOYSA-N

> <FORMULA>
C16H25NO3

> <MOLECULAR_WEIGHT>
279.38

> <EXACT_MASS>
279.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.38791635943949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.1999105869999993

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.794279254678047

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
80.90470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
moxisylyte

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0254909
     RDKit          3D
Moxisylyte
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.2876    0.5905    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.4607    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386    0.2676   -0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.5542    1.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    0.4487    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -0.7466    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.8710    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -2.1755    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -3.2976    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -2.5365   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.2713    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    0.1964   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    1.4057   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    1.2914   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    0.7361   -0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    0.6639   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -0.6230    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.4851    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.5880    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    2.9047    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    0.9611    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8170   -0.3999    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    1.2162    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -1.6182    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -2.1583    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -3.2633    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -4.2508    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -3.3514    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -3.4880   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -2.7866   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -1.7276   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    2.1863    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    1.8115   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    0.7492   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    2.3307   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    0.7511   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939    1.5058   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -0.3098   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -1.2594    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -1.0353   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.6199    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    2.4018   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    3.3685   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    2.7923    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    3.5800    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 19  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  8 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
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
M  END

HEADER    PROTEIN                                 19-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-OCT-15         0                                  
HETATM    1  C   UNK     0      -0.039  -0.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.357  -1.163   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.039   1.163   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.279  -1.163   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.753  -0.388   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.357  -2.714   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.357   1.938   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.675  -0.388   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.753   1.163   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.357   3.489   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.993  -1.163   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.071   1.938   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       5.389  -0.388   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.389   1.163   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.707   1.938   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.389  -0.388   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.389   1.163   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.707  -1.163   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.675  -3.489   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.039  -3.489   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    5    6    1                                                  
CONECT    3    7    1                                                       
CONECT    4    8    1                                                       
CONECT    5    2    9                                                       
CONECT    6    2   19   20                                                  
CONECT    7    3   10    9                                                  
CONECT    8    4   11                                                       
CONECT    9    5   12    7                                                  
CONECT   10    7                                                            
CONECT   11    8   13                                                       
CONECT   12    9   14                                                       
CONECT   13   11   17   18                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13                                                            
CONECT   18   13                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0254909
HETATM    1  C1  UNL     1       6.288   0.591   1.107  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.938   0.461   0.533  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.739   0.268  -0.688  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.838   0.554   1.366  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.536   0.449   0.945  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.863  -0.747   0.880  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.561  -0.871   0.462  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.098  -2.176   0.413  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.768  -3.298   0.948  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.331  -2.536  -1.062  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.118   0.271   0.082  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.457   0.196  -0.355  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.066   1.406  -0.718  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.477   1.291  -1.177  1.00  0.00           C  
HETATM   15  N1  UNL     1      -4.311   0.736  -0.160  1.00  0.00           N  
HETATM   16  C12 UNL     1      -5.692   0.664  -0.624  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.885  -0.623   0.161  1.00  0.00           C  
HETATM   18  C14 UNL     1       0.548   1.485   0.143  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.867   1.588   0.570  1.00  0.00           C  
HETATM   20  C16 UNL     1       2.545   2.905   0.620  1.00  0.00           C  
HETATM   21  H1  UNL     1       6.235   0.961   2.145  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.817  -0.400   1.175  1.00  0.00           H  
HETATM   23  H3  UNL     1       6.953   1.216   0.468  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.461  -1.618   1.197  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.045  -2.158   0.952  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.885  -3.263   2.035  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.229  -4.251   0.671  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.735  -3.351   0.410  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.936  -3.488  -1.122  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.628  -2.787  -1.559  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.892  -1.728  -1.533  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.978   2.186   0.068  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.469   1.811  -1.585  1.00  0.00           H  
HETATM   34  H14 UNL     1      -3.527   0.749  -2.143  1.00  0.00           H  
HETATM   35  H15 UNL     1      -3.835   2.331  -1.396  1.00  0.00           H  
HETATM   36  H16 UNL     1      -5.665   0.751  -1.727  1.00  0.00           H  
HETATM   37  H17 UNL     1      -6.294   1.506  -0.200  1.00  0.00           H  
HETATM   38  H18 UNL     1      -6.129  -0.310  -0.369  1.00  0.00           H  
HETATM   39  H19 UNL     1      -4.782  -1.259   0.394  1.00  0.00           H  
HETATM   40  H20 UNL     1      -3.392  -1.035  -0.729  1.00  0.00           H  
HETATM   41  H21 UNL     1      -3.164  -0.620   0.998  1.00  0.00           H  
HETATM   42  H22 UNL     1       0.033   2.402  -0.152  1.00  0.00           H  
HETATM   43  H23 UNL     1       2.640   3.368  -0.382  1.00  0.00           H  
HETATM   44  H24 UNL     1       3.518   2.792   1.107  1.00  0.00           H  
HETATM   45  H25 UNL     1       1.917   3.580   1.244  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   19
CONECT    6    7   24
CONECT    7    8   11   11
CONECT    8    9   10   25
CONECT    9   26   27   28
CONECT   10   29   30   31
CONECT   11   12   18
CONECT   12   13
CONECT   13   14   32   33
CONECT   14   15   34   35
CONECT   15   16   17
CONECT   16   36   37   38
CONECT   17   39   40   41
CONECT   18   19   19   42
CONECT   19   20
CONECT   20   43   44   45
END

HMDB0254909
     RDKit          3D
Moxisylyte
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.2876    0.5905    1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    0.4607    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7386    0.2676   -0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.5542    1.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    0.4487    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -0.7466    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.8710    0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -2.1755    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -3.2976    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -2.5365   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1183    0.2713    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    0.1964   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659    1.4057   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4770    1.2914   -1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3106    0.7361   -0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6915    0.6639   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -0.6230    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    1.4851    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    1.5880    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    2.9047    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    0.9611    2.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8170   -0.3999    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    1.2162    0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -1.6182    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -2.1583    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851   -3.2633    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -4.2508    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -3.3514    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9362   -3.4880   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -2.7866   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918   -1.7276   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776    2.1863    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    1.8115   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5273    0.7492   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    2.3307   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6647    0.7511   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2939    1.5058   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1286   -0.3098   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -1.2594    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -1.0353   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -0.6199    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    2.4018   -0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405    3.3685   -0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    2.7923    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    3.5800    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
 19  5  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  6 24  1  0
  8 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
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Carlytene	Kegg
Thymoxyalcylamine	MeSH
Icavex	MeSH
Hydrochloride, moxisylyte	MeSH
Moxisylyte hydrochloride	MeSH
Carlytène	MeSH
Thymoxamine	MeSH
Acetoxythymoxamine	MeSH
Hansam brand OF moxisylyte hydrochloride	MeSH
Viatris brand OF moxisylyte hydrochloride	MeSH
Arkopharma brand OF moxisylyte hydrochloride	MeSH
Opilon brand OF moxisylyte hydrochloride	MeSH
4-[2-(Dimethylamino)ethoxy]-2-methyl-5-(propan-2-yl)phenyl acetic acid	Generator

Chemical Formula

C₁₆H₂₅NO₃

Average Molecular Weight

279.38

Monoisotopic Molecular Weight

279.183443669

IUPAC Name

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

Traditional Name

moxisylyte

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C16H25NO3/c1-11(2)14-10-15(20-13(4)18)12(3)9-16(14)19-8-7-17(5)6/h9-11H,7-8H2,1-6H3

InChI Key

VRYMTAVOXVTQEF-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
Phenol ester
Cumene
Phenylpropane
Phenoxy compound
Phenol ether
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Tertiary aliphatic amine
Carboxylic acid ester
Tertiary amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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 (HMDB: HMDB0254909)

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	3.22	ALOGPS
logP	3.2	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	8.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	80.9 m³·mol⁻¹	ChemAxon
Polarizability	32.39 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]+	175.986	30932474
DeepCCS	[M-H]-	173.628	30932474
DeepCCS	[M-2H]-	206.515	30932474
DeepCCS	[M+Na]+	182.08	30932474
AllCCS	[M+H]+	166.6	32859911
AllCCS	[M+H-H2O]+	163.3	32859911
AllCCS	[M+NH4]+	169.6	32859911
AllCCS	[M+Na]+	170.5	32859911
AllCCS	[M-H]-	173.8	32859911
AllCCS	[M+Na-2H]-	174.5	32859911
AllCCS	[M+HCOO]-	175.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moxisylyte	CC(C)C1=C(OCCN(C)C)C=C(C)C(OC(C)=O)=C1	2163.0	Standard polar	33892256
Moxisylyte	CC(C)C1=C(OCCN(C)C)C=C(C)C(OC(C)=O)=C1	1964.1	Standard non polar	33892256
Moxisylyte	CC(C)C1=C(OCCN(C)C)C=C(C)C(OC(C)=O)=C1	1863.0	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 - Moxisylyte GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9220000000-68bd4629f9c0568eb1d3	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moxisylyte GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 10V, Positive-QTOF	splash10-0089-1090000000-f603039bd04633112a20	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 20V, Positive-QTOF	splash10-00di-8490000000-023689576f320186c86b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 40V, Positive-QTOF	splash10-00dj-9820000000-7b14f955c039cbc9a334	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 10V, Negative-QTOF	splash10-004r-1090000000-04c3a9cfab5e4306b780	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 20V, Negative-QTOF	splash10-0a4r-3490000000-7edfa9892855e3b37ad8	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 40V, Negative-QTOF	splash10-06rf-5910000000-f2fa3d922748899a3025	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 10V, Positive-QTOF	splash10-0089-3090000000-eb5514e6bd353f66269f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 20V, Positive-QTOF	splash10-00di-9200000000-584c96db8e26566e7c4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 40V, Positive-QTOF	splash10-00di-9200000000-3e838656dd442f622518	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 10V, Negative-QTOF	splash10-0900-1920000000-e18a36ddb1747a522a27	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 20V, Negative-QTOF	splash10-0a4i-9510000000-bad4187617f4488e9bcf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moxisylyte 40V, Negative-QTOF	splash10-0a4l-9200000000-ef96fa81eac9e6608a61	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

DB09205

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Moxisylyte

METLIN ID

Not Available

PubChem Compound

4260

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 Moxisylyte (HMDB0254909)

MOL for HMDB0254909 (Moxisylyte)

3D MOL for HMDB0254909 (Moxisylyte)

3D SDF for HMDB0254909 (Moxisylyte)

3D-SDF for HMDB0254909 (Moxisylyte)

PDB for HMDB0254909 (Moxisylyte)

3D PDB for HMDB0254909 (Moxisylyte)

SMILES for HMDB0254909 (Moxisylyte)

INCHI for HMDB0254909 (Moxisylyte)

Structure for HMDB0254909 (Moxisylyte)

3D Structure for HMDB0254909 (Moxisylyte)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra