NP-MRD: Showing NP-Card for (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate (NP0169576)

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Record Information

Version

2.0

Created at

2022-09-03 05:33:57 UTC

Updated at

2022-09-03 05:33:58 UTC

NP-MRD ID

NP0169576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate

Description

Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene, also known as mestranol bicarbonate, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene has been detected, but not quantified in, fats and oils. (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate is found in Arnica lanceolata, Arnica sachalinensis, Dittrichia graveolens, Dittrichia viscosa, Inula hupehensis, Inula salsoloides, Klasea latifolia, Madia sativa, Pentanema divaricatum, Picradeniopsis multiflora, Pulicaria arabica, Pulicaria dysenterica, Pulicaria scabra and Telekia speciosa. This could make bis(2-methylpropanoyloxy)-9,10-epoxy-p-mentha-1,3,5-triene a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -2.1084    4.0471   -2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    3.0811   -1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    3.4690   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    2.5638    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    1.2372    0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.2768    1.2035 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7122   -1.1008    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.2001   -0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -0.9123    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514   -0.4934    1.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -1.0637   -0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -0.2206   -1.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5750   -0.8286   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    0.5322    2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.8383    1.9956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    0.8553   -0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -0.4376   -0.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711   -0.8081    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217    0.1508    1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316   -2.1589    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866   -3.2327    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5992   -2.1278    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    1.7890   -1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    3.7480   -2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089    5.0706   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    3.9941   -3.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    4.5029   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    2.8706    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -1.6774    0.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968   -1.6578    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   -2.1430   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -0.7415   -2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063   -0.1224   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    0.7811   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -1.6292   -0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -0.6858    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    0.1171   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    1.3999    2.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -0.3418    3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892   -2.4831   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -3.5837    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -2.8488    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -4.1065    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860   -2.8448    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621   -1.1073    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -2.2235    2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177    1.4564   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 13  1  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  0
  6  7  1  1
  6 14  1  0
 14 15  1  0
  6  5  1  0
  5 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 16 23  1  0
 23  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
 15  6  1  0
  4  5  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 11 31  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
  7 29  1  0
  7 30  1  0
 14 38  1  0
 14 39  1  0
 20 40  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  4 28  1  0
M  END


  Mrv0541 05061306382D          

 23 24  0  0  0  0            999 V2000
    3.1922   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -2.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3138   -3.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -4.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461   -3.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -1.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7835   -3.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663   -3.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -3.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3802   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7633   -0.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -4.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -0.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  2  0  0  0  0
 21  9  1  0  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3

> <INCHI_KEY>
OLARKEMZPWGFJU-UHFFFAOYSA-N

> <FORMULA>
C18H24O5

> <MOLECULAR_WEIGHT>
320.3802

> <EXACT_MASS>
320.162373878

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.51356037864191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.0197834053333334

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.253650410485524

> <JCHEM_POLAR_SURFACE_AREA>
65.13000000000001

> <JCHEM_REFRACTIVITY>
85.2361

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.959  -1.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.625  -4.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.186  -6.936   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.723  -4.309   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -8.273   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.860  -5.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -4.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.646  -6.559   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.624  -1.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.226  -2.752   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.625  -2.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.196  -5.756   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.870  -6.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.183  -3.932   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.173  -5.111   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.291  -1.715   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.679  -6.024   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.710  -2.485   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.291  -0.175   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.153  -7.471   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.958  -2.485   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.700  -1.305   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.689  -4.844   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6    7   13                                                       
CONECT    7    6   14                                                       
CONECT    8   13   15                                                       
CONECT    9   18   21                                                       
CONECT   10   18   22                                                       
CONECT   11    1    2   16                                                  
CONECT   12    3    4   17                                                  
CONECT   13    5    6    8                                                  
CONECT   14    7   15   18                                                  
CONECT   15    8   14   23                                                  
CONECT   16   11   19   21                                                  
CONECT   17   12   20   23                                                  
CONECT   18    9   10   14   22                                             
CONECT   19   16                                                            
CONECT   20   17                                                            
CONECT   21    9   16                                                       
CONECT   22   10   18                                                       
CONECT   23   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

View in JSmol

Synonyms

Value	Source
Mestranol bicarbonate	HMDB
(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoic acid	Generator

Chemical Formula

C₁₈H₂₄O₅

Average Mass

320.3802 Da

Monoisotopic Mass

320.16237 Da

IUPAC Name

(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate

Traditional Name

(2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OCC1(CO1)C1=C(OC(=O)C(C)C)C=C(C)C=C1

InChI Identifier

InChI=1S/C18H24O5/c1-11(2)16(19)21-9-18(10-22-18)14-7-6-13(5)8-15(14)23-17(20)12(3)4/h6-8,11-12H,9-10H2,1-5H3

InChI Key

OLARKEMZPWGFJU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arnica lanceolata	LOTUS Database	35616633
Arnica sachalinensis	LOTUS Database	35616633
Dittrichia graveolens	LOTUS Database	35616633
Dittrichia viscosa	LOTUS Database	35616633
Inula hupehensis	LOTUS Database	35616633
Inula salsoloides	LOTUS Database	35616633
Klasea latifolia	LOTUS Database	35616633
Madia sativa	LOTUS Database	35616633
Pentanema divaricatum	LOTUS Database	35616633
Picradeniopsis multiflora	LOTUS Database	35616633
Pulicaria arabica	LOTUS Database	35616633
Pulicaria dysenterica	LOTUS Database	35616633
Pulicaria scabra	LOTUS Database	35616633
Telekia speciosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Phenoxy compound
Toluene
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	3.74	ALOGPS
logP	4.02	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.24 m³·mol⁻¹	ChemAxon
Polarizability	34.51 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

External Links

HMDB ID

HMDB0032698

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010655

KNApSAcK ID

Not Available

Chemspider ID

9647499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11472669

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate (NP0169576)

MOL for NP0169576 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate)

3D MOL for NP0169576 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate)

3D SDF for NP0169576 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate)

3D-SDF for NP0169576 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate)

PDB for NP0169576 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate)

3D PDB for NP0169576 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate)

SMILES for NP0169576 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate)

INCHI for NP0169576 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate)

Structure for NP0169576 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate)

3D Structure for NP0169576 ((2-{4-methyl-2-[(2-methylpropanoyl)oxy]phenyl}oxiran-2-yl)methyl 2-methylpropanoate)