NP-MRD: Showing NP-Card for 1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone (NP0244265)

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Record Information

Version

2.0

Created at

2022-09-07 05:01:00 UTC

Updated at

2022-09-07 05:01:01 UTC

NP-MRD ID

NP0244265

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone

Description

Ethoxyacetic acid, also known as ethoxyacetate or O-ethylglycolic acid, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Ethoxyacetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Ethoxyacetic acid has been detected, but not quantified in, herbs and spices. 1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone is found in Magnolia elegans, Magnolia kachirachirai, Magnolia alba, Magnolia champaca, Magnolia compressa, Zanthoxylum beecheyanum and Zanthoxylum nitidum. 1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone was first documented in 2002 (PMID: 12042060). This could make ethoxyacetic acid a potential biomarker for the consumption of these foods (PMID: 19401353) (PMID: 18800508) (PMID: 21392814).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 44  0  0  0  0  0  0  0  0999 V2000
   -3.5508   -2.2906    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018   -1.2113   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643   -1.0371   -0.9912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -0.3591   -0.5534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    0.6690   -1.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2995    1.9790   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    1.9538   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401    3.0640   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985    2.9535   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    1.7730   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    0.6526    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2562    0.7311   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   -0.4268    0.1380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5049   -1.7725   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164   -1.7871    0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -2.9730    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512   -3.1052    0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.9567    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -0.7109    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.6380    0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2394    2.0846   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    3.4679    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    3.9542   -0.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2190   -3.2443    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -2.4545    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0936   -2.0263    1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    0.6697   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690    0.5927   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    2.8458   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7766    1.8588    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    4.0031   -1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3179   -0.3413    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706   -2.1959   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -2.4951    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -3.8943    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -4.0700    1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564   -2.0171    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    0.1520    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334    3.8699   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    3.7323    1.2584 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  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 21  1  0
 21 22  1  0
 22 23  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13  4  1  0
 20 15  1  0
 12  7  1  0
 23  9  1  0
 20 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
 22 39  1  0
 22 40  1  0
 13 32  1  1
 14 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
M  END


  Mrv0541 05061305102D          

 23 27  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    2.8579   -1.6500    0.0000 C   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
    3.1354    2.1307    0.0000 C   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
    3.5724   -1.2375    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
    3.5724   -0.4125    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149    2.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    1.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
 11  1  1  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20  7  1  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  2  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 10  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)N1CCC2=CC3=C(OCO3)C3=C2C1CC1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3

> <INCHI_KEY>
XVIHBNVDAPQBRH-UHFFFAOYSA-N

> <FORMULA>
C19H17NO3

> <MOLECULAR_WEIGHT>
307.3432

> <EXACT_MASS>
307.120843415

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.3402687898852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethan-1-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.551539833

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7180962753075318

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
86.06439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.853   3.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.321   3.816   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.479   2.570   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   12                                                       
CONECT    5    3   14                                                       
CONECT    6    7   13                                                       
CONECT    7    6   20                                                       
CONECT    8   12   15                                                       
CONECT    9   13   16                                                       
CONECT   10   22   23                                                       
CONECT   11    1   20   21                                                  
CONECT   12    4    8   14                                                  
CONECT   13    6    9   17                                                  
CONECT   14    5   12   18                                                  
CONECT   15    8   17   20                                                  
CONECT   16    9   19   22                                                  
CONECT   17   13   15   18                                                  
CONECT   18   14   17   19                                                  
CONECT   19   16   18   23                                                  
CONECT   20    7   11   15                                                  
CONECT   21   11                                                            
CONECT   22   10   16                                                       
CONECT   23   10   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

View in JSmol

Synonyms

Value	Source
Ethoxyacetate	Generator
Ethoxy-acetic acid anion	HMDB
Ethoxy-acetate anion	HMDB
2-Ethoxy-acetic acid	HMDB
2-Ethoxyacetic acid	HMDB
Ethoxy acetic acid	HMDB
Ethoxy-acetic acid	HMDB
ETHOXYACETIC ACID (egmee (110-80-5))	HMDB
Glycolic acid ethyl ether	HMDB
O-Ethylglycolic acid	HMDB
(-)-N-Acetylanonaine	HMDB
L-N-Acetylanonaine	HMDB
N-Acetylbongaridine	HMDB

Chemical Formula

C₁₉H₁₇NO₃

Average Mass

307.3432 Da

Monoisotopic Mass

307.12084 Da

IUPAC Name

1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethan-1-one

Traditional Name

1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone

CAS Registry Number

Not Available

SMILES

CC(=O)N1CCC2=CC3=C(OCO3)C3=C2C1CC1=CC=CC=C31

InChI Identifier

InChI=1S/C19H17NO3/c1-11(21)20-7-6-13-9-16-19(23-10-22-16)18-14-5-3-2-4-12(14)8-15(20)17(13)18/h2-5,9,15H,6-8,10H2,1H3

InChI Key

XVIHBNVDAPQBRH-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
Magnolia elegans	LOTUS Database	35616633
Magnolia kachirachirai	LOTUS Database	35616633
Michelia alba	LOTUS Database	35616633
Michelia champaca	LOTUS Database	35616633
Michelia compressa	LOTUS Database	35616633
Zanthoxylum beecheyanum	LOTUS Database	35616633
Zanthoxylum nitidum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.99	ALOGPS
logP	2.55	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.06 m³·mol⁻¹	ChemAxon
Polarizability	33.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031212

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003235

KNApSAcK ID

Not Available

Chemspider ID

11798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12301

PDB ID

Not Available

ChEBI ID

741468

Good Scents ID

Not Available

References

General References

de Jong E, Louisse J, Verwei M, Blaauboer BJ, van de Sandt JJ, Woutersen RA, Rietjens IM, Piersma AH: Relative developmental toxicity of glycol ether alkoxy acid metabolites in the embryonic stem cell test as compared with the in vivo potency of their parent compounds. Toxicol Sci. 2009 Jul;110(1):117-24. doi: 10.1093/toxsci/kfp083. Epub 2009 Apr 28. [PubMed:19401353 ]
Montgomery-Brown J, Li Y, Ding WH, Mong GM, Campbell JA, Reinhard M: NP1EC degradation pathways under oxic and microxic conditions. Environ Sci Technol. 2008 Sep 1;42(17):6409-14. doi: 10.1021/es702561t. [PubMed:18800508 ]
Johnson W Jr: Final report on the safety assessment of ethoxyethanol and ethoxyethanol acetate. Int J Toxicol. 2002;21 Suppl 1:9-62. doi: 10.1080/10915810290096388. [PubMed:12042060 ]
Xu Y, Luo F, Pal A, Gin KY, Reinhard M: Occurrence of emerging organic contaminants in a tropical urban catchment in Singapore. Chemosphere. 2011 May;83(7):963-9. doi: 10.1016/j.chemosphere.2011.02.029. Epub 2011 Mar 9. [PubMed:21392814 ]
LOTUS database [Link]

Showing NP-Card for 1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone (NP0244265)

MOL for NP0244265 (1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone)

3D MOL for NP0244265 (1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone)

3D SDF for NP0244265 (1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone)

3D-SDF for NP0244265 (1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone)

PDB for NP0244265 (1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone)

3D PDB for NP0244265 (1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone)

SMILES for NP0244265 (1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone)

INCHI for NP0244265 (1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone)

Structure for NP0244265 (1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone)

3D Structure for NP0244265 (1-{3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14,16,18-hexaen-11-yl}ethanone)