NP-MRD: Showing NP-Card for (1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate (NP0182092)

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Record Information

Version

2.0

Created at

2022-09-03 20:43:03 UTC

Updated at

2022-09-03 20:43:03 UTC

NP-MRD ID

NP0182092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate

Description

(1E,3Z)-4-(acetyloxy)-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]Heptan-4-yl]buta-1,3-dien-1-yl acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate is found in Pseudochlorodesmis furcellata. Based on a literature review very few articles have been published on (1E,3Z)-4-(acetyloxy)-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]Heptan-4-yl]buta-1,3-dien-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222432D          

 31 32  0  0  1  0            999 V2000
    1.1908   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2382    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0638    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13  6  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 13 31  1  0  0  0  0
M  END

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
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   -3.2223   -3.0100   -2.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -2.1513   -0.4054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1049   -1.1743   -0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0534    2.4682    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6815    4.6386   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406    3.9054   -0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176   -0.2673    1.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5585   -0.8835    1.6904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7247   -0.6417    2.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470    0.4433    2.0320 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0341    1.1524    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.4230    1.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.1044    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550    0.5173    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915   -0.8445   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    1.2075   -0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7502    0.5720   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9437   -0.7900   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8377   -1.0648   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6363    0.0513   -2.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972   -2.4534   -2.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3127    1.2175    2.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    2.0274    3.4554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    1.0558    1.9707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -4.7311   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -4.5636   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5366   -1.1411   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9281    0.6365   -1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7374    1.6452    1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6255    4.5585   -0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3191    5.6656   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9465    4.2761   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128   -0.4198    2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -2.2726    1.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -1.2041    3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921   -1.5364    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0858    1.1331    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    2.1960    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315   -0.6282    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    0.4309    2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233    2.0989    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -0.8994   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -1.6256    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883   -1.1006   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    1.2958   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796    2.2666    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    0.6289    0.9885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640    1.2179   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -1.6224   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309   -0.3770   -2.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    0.8499   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5337   -2.4622   -2.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5752   -3.0912   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  2  0
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 31 13  1  0
 17 15  1  0
 11 38  1  0
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 11 40  1  0
  8 37  1  0
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  1 32  1  0
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 13 41  1  1
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 28 61  1  0
 28 62  1  0
 28 63  1  0
M  END


  Mrv1652309032222432D          

 31 32  0  0  1  0            999 V2000
    1.1908   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2382    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4763    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13  6  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0182092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O\C=C\C(=C\OC(C)=O)\[C@H]1C[C@@H]2O[C@]2(CC\C=C(/C)CCC=C(C)C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O7/c1-16(2)8-6-9-17(3)10-7-12-24-22(31-24)14-21(30-23(24)27)20(15-29-19(5)26)11-13-28-18(4)25/h8,10-11,13,15,21-22H,6-7,9,12,14H2,1-5H3/b13-11+,17-10+,20-15-/t21-,22+,24+/m1/s1

> <INCHI_KEY>
AVAOMIATUZYAAC-WBKOLEHGSA-N

> <FORMULA>
C24H32O7

> <MOLECULAR_WEIGHT>
432.513

> <EXACT_MASS>
432.21480337

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.97096886330799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E,3Z)-4-(acetyloxy)-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate

> <JCHEM_LOGP>
3.3829946689999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.300594078745821

> <JCHEM_POLAR_SURFACE_AREA>
91.42999999999999

> <JCHEM_REFRACTIVITY>
116.469

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1E,3Z)-4-(acetyloxy)-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.223  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.556  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.890  -3.850   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.556  -1.540   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.890  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.890   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.224   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.558   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.891   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.225   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.559   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.225  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.556   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.889   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.445   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.889   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.119   4.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.889   5.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.119   7.081   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.889   8.415   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.429   8.415   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.119   9.748   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.889  11.082   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.119  12.416   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.889  13.749   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.119  15.083   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.429  13.749   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.223   3.850   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.223   5.390   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.556   3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   16   15   18   29                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   17   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   13                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Value	Source
(1E,3Z)-4-(Acetyloxy)-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetic acid	Generator

Chemical Formula

C₂₄H₃₂O₇

Average Mass

432.5130 Da

Monoisotopic Mass

432.21480 Da

IUPAC Name

(1E,3Z)-4-(acetyloxy)-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate

Traditional Name

(1E,3Z)-4-(acetyloxy)-3-[(1S,4R,6S)-1-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O\C=C\C(=C\OC(C)=O)\[C@H]1C[C@@H]2O[C@]2(CC\C=C(/C)CCC=C(C)C)C(=O)O1

InChI Identifier

InChI=1S/C24H32O7/c1-16(2)8-6-9-17(3)10-7-12-24-22(31-24)14-21(30-23(24)27)20(15-29-19(5)26)11-13-28-18(4)25/h8,10-11,13,15,21-22H,6-7,9,12,14H2,1-5H3/b13-11+,17-10+,20-15-/t21-,22+,24+/m1/s1

InChI Key

AVAOMIATUZYAAC-WBKOLEHGSA-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
Pseudochlorodesmis furcellata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Bicyclic monoterpenoid
Monoterpenoid
Tricarboxylic acid or derivatives
1,4-dioxepane
Delta valerolactone
Dioxepane
Delta_valerolactone
Oxane
Enol ester
Lactone
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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
logP	3.38	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.43 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	116.47 m³·mol⁻¹	ChemAxon
Polarizability	46.97 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

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

162886349

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate (NP0182092)

MOL for NP0182092 ((1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate)

3D MOL for NP0182092 ((1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate)

3D SDF for NP0182092 ((1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate)

3D-SDF for NP0182092 ((1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate)

PDB for NP0182092 ((1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate)

3D PDB for NP0182092 ((1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate)

SMILES for NP0182092 ((1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate)

INCHI for NP0182092 ((1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate)

Structure for NP0182092 ((1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate)

3D Structure for NP0182092 ((1e,3z)-4-(acetyloxy)-3-[(1s,4r,6s)-1-[(3e)-4,8-dimethylnona-3,7-dien-1-yl]-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]buta-1,3-dien-1-yl acetate)