NP-MRD: Showing NP-Card for (1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate (NP0225143)

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Record Information

Version

2.0

Created at

2022-09-06 03:46:54 UTC

Updated at

2022-09-06 03:46:55 UTC

NP-MRD ID

NP0225143

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate

Description

(1S,2S,4R,6R,7S,8S,9R,11S)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]Dodecan-2-yl (2Z)-2-methylbut-2-enoate belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups. (1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate is found in Kleinia galpinii. Based on a literature review very few articles have been published on (1S,2S,4R,6R,7S,8S,9R,11S)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]Dodecan-2-yl (2Z)-2-methylbut-2-enoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062205462D          

 35 37  0  0  1  0            999 V2000
    4.2720    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    2.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012    1.3303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0021    1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309    0.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4597   -0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589   -0.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4607   -1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580   -0.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0868   -0.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -0.4531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6843   -0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    0.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6618    0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    0.9340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5995    1.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    2.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    0.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1667    1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    3.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END


  Mrv1652309062205462D          

 35 37  0  0  1  0            999 V2000
    4.2720    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    2.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2012    1.3303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0021    1.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309    0.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4597   -0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589   -0.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4607   -1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580   -0.0568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0868   -0.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436   -2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851   -0.4531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6843   -0.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563    0.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6618    0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8284    0.9340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5995    1.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    1.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    2.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292    0.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1667    1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0644    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2477    3.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  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
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)[C@@H](OC(=O)C=C(C)C)[C@H](C[C@@H]2O[C@]12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O8/c1-10-16(6)25(30)32-19-13-21-27(9,35-21)24(31-17(7)28)23(33-22(29)11-14(2)3)18(15(4)5)12-20-26(19,8)34-20/h10-11,18-21,23-24H,4,12-13H2,1-3,5-9H3/b16-10-/t18-,19+,20+,21-,23+,24+,26-,27-/m1/s1

> <INCHI_KEY>
QWLSMSQXVXQQJI-KHMNXHPLSA-N

> <FORMULA>
C27H38O8

> <MOLECULAR_WEIGHT>
490.593

> <EXACT_MASS>
490.256668184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.59811329865265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,6R,7S,8S,9R,11S)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0^{4,6}]dodecan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_LOGP>
4.573223475000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.941870939748655

> <JCHEM_POLAR_SURFACE_AREA>
103.96000000000001

> <JCHEM_REFRACTIVITY>
128.5038

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6R,7S,8S,9R,11S)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0^{4,6}]dodecan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.974   4.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.282   3.963   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.350   5.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.709   2.483   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.204   2.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.631   0.634   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.058  -0.846   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.563  -0.476   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.193  -1.971   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.068  -0.106   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.495  -1.586   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.428  -2.695   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.933  -2.325   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.855  -4.175   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.350  -4.545   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.787  -5.285   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.292  -4.915   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.001  -1.216   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.506  -0.846   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.011  -0.476   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.078   0.634   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.969   1.702   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.146   1.743   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.719   3.223   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.224   3.593   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.156   2.483   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.797   5.073   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.641   1.374   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.778   2.649   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.450   4.034   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.986   4.144   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.587   5.309   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.260   6.695   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.396   7.970   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.796   6.805   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   10   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23    4   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,4R,6R,7S,8S,9R,11S)-7-(Acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0,]dodecan-2-yl (2Z)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₇H₃₈O₈

Average Mass

490.5930 Da

Monoisotopic Mass

490.25667 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)[C@@H](OC(=O)C=C(C)C)[C@H](C[C@@H]2O[C@]12C)C(C)=C

InChI Identifier

InChI=1S/C27H38O8/c1-10-16(6)25(30)32-19-13-21-27(9,35-21)24(31-17(7)28)23(33-22(29)11-14(2)3)18(15(4)5)12-20-26(19,8)34-20/h10-11,18-21,23-24H,4,12-13H2,1-3,5-9H3/b16-10-/t18-,19+,20+,21-,23+,24+,26-,27-/m1/s1

InChI Key

QWLSMSQXVXQQJI-KHMNXHPLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kleinia galpinii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as germacrane sesquiterpenoids. These are sesquiterpenoids having the germacrane skeleton, with a structure characterized by a cyclodecane ring substituted with an isopropyl and two methyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Germacrane sesquiterpenoids

Alternative Parents

Substituents

Germacrane sesquiterpenoid
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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

163002944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate (NP0225143)

MOL for NP0225143 ((1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate)

3D MOL for NP0225143 ((1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate)

3D SDF for NP0225143 ((1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate)

3D-SDF for NP0225143 ((1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate)

PDB for NP0225143 ((1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate)

3D PDB for NP0225143 ((1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate)

SMILES for NP0225143 ((1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate)

INCHI for NP0225143 ((1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate)

Structure for NP0225143 ((1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate)

3D Structure for NP0225143 ((1s,2s,4r,6r,7s,8s,9r,11s)-7-(acetyloxy)-1,6-dimethyl-8-[(3-methylbut-2-enoyl)oxy]-9-(prop-1-en-2-yl)-5,12-dioxatricyclo[9.1.0.0⁴,⁶]dodecan-2-yl (2z)-2-methylbut-2-enoate)