NP-MRD: Showing NP-Card for methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate (NP0328890)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 12:45:35 UTC

Updated at

2022-09-12 12:45:35 UTC

NP-MRD ID

NP0328890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate

Description

Methyl 2-[(3S,4S,6R)-4-ethyl-6-[(2S,3E)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate is found in Plakortis angulospiculatus. Based on a literature review very few articles have been published on methyl 2-[(3S,4S,6R)-4-ethyl-6-[(2S,3E)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
    3.7017   -1.2353    2.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -0.1576    1.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -0.0033    0.3480 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8080    0.2394   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414    1.2627   -1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512    1.4978   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035    0.5911   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419    2.4842   -2.4377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    1.0183   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0531    0.9017    0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1580    0.9456    1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4373   -0.4134   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -0.5173   -0.2434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1519   -1.6206   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5465   -2.0058   -1.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768    0.8201   -0.5244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7380    1.0949   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9589    0.5855   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0960    0.5922   -1.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396    0.0757    0.7320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0001   -0.4177    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    1.6326   -1.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268    2.0080   -0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102   -1.4085    3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194   -0.8515    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -2.1604    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    0.7416    2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -0.6175    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.9878   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -0.4412   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    1.9552   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -0.4242   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400    1.0110   -1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    0.4956   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430    2.0425    0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4318    1.0431   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    1.6873    2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056    1.4260    2.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113    0.0115    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -0.6971   -1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -1.1974    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3213   -0.9124    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -2.5385   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042   -1.5155   -2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.4348   -2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1731   -2.1476   -0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -3.0801   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    1.3273    0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    2.2373   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8091    0.8509   -2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393    0.0308    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8375   -1.5325    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9096   -0.2240    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  1  0
 10  9  1  1
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 16 22  1  0
 22 23  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
 23 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  6
  9 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  1
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  1
 17 49  1  0
 17 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
M  END


  Mrv1652309122214452D          

 23 23  0  0  1  0            999 V2000
    1.5610    3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.6447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0640    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    4.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    5.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    4.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    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
    1.4289   -0.0000    0.0000 C   0  0  2  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
    0.7145   -0.4125    0.0000 C   0  0  2  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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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  1  0  0  0  0
  6  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C[C@]1(C)C[C@H](CC)[C@H](CC(=O)OC)OO1)\C=C\C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O5/c1-6-14(9-8-13(3)19)11-18(4)12-15(7-2)16(22-23-18)10-17(20)21-5/h8-9,14-16H,6-7,10-12H2,1-5H3/b9-8+/t14-,15+,16+,18-/m1/s1

> <INCHI_KEY>
WEYWQMIIZQNRQV-WTFRRKHBSA-N

> <FORMULA>
C18H30O5

> <MOLECULAR_WEIGHT>
326.433

> <EXACT_MASS>
326.209324066

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.98506163691388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(3S,4S,6R)-4-ethyl-6-[(2S,3E)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate

> <JCHEM_LOGP>
3.736890251666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.84193078272944

> <JCHEM_PKA_STRONGEST_BASIC>
-4.460550508624166

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
88.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(3S,4S,6R)-4-ethyl-6-[(2S,3E)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.914   6.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.387   5.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.870   4.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.119   6.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.407   7.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.583   8.743   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.056  10.191   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.099   8.476   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   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
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   12   23                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22   10                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[(3S,4S,6R)-4-ethyl-6-[(2S,3E)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetic acid	Generator

Chemical Formula

C₁₈H₃₀O₅

Average Mass

326.4330 Da

Monoisotopic Mass

326.20932 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@@H](C[C@]1(C)C[C@H](CC)[C@H](CC(=O)OC)OO1)\C=C\C(C)=O

InChI Identifier

InChI=1S/C18H30O5/c1-6-14(9-8-13(3)19)11-18(4)12-15(7-2)16(22-23-18)10-17(20)21-5/h8-9,14-16H,6-7,10-12H2,1-5H3/b9-8+/t14-,15+,16+,18-/m1/s1

InChI Key

WEYWQMIIZQNRQV-WTFRRKHBSA-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
Plakortis angulospiculatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Ortho-dioxane
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Methyl ester
Carboxylic acid ester
Dialkyl peroxide
Ketone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Not Available

METLIN ID

Not Available

PubChem Compound

162961383

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate (NP0328890)

MOL for NP0328890 (methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate)

3D MOL for NP0328890 (methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate)

3D SDF for NP0328890 (methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate)

3D-SDF for NP0328890 (methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate)

PDB for NP0328890 (methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate)

3D PDB for NP0328890 (methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate)

SMILES for NP0328890 (methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate)

INCHI for NP0328890 (methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate)

Structure for NP0328890 (methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate)

3D Structure for NP0328890 (methyl 2-[(3s,4s,6r)-4-ethyl-6-[(2s,3e)-2-ethyl-5-oxohex-3-en-1-yl]-6-methyl-1,2-dioxan-3-yl]acetate)