NP-MRD: Showing NP-Card for (1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate (NP0217120)

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Record Information

Version

2.0

Created at

2022-09-05 17:21:21 UTC

Updated at

2022-09-05 17:21:21 UTC

NP-MRD ID

NP0217120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate

Description

(1S,2S,5S,6S,7S,9R,12R)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl benzoate belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). (1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate is found in Rzedowskia tolantonguensis. Based on a literature review very few articles have been published on (1S,2S,5S,6S,7S,9R,12R)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052219212D          

 39 42  0  0  1  0            999 V2000
    2.9062    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    2.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5927    1.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    3.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    3.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    3.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139    3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    2.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3877    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.0746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4133   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5163    3.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8485    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    5.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1558    1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    3.7695    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
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  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
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  6 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END

     RDKit          3D

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 16 50  1  0
M  END


  Mrv1652309052219212D          

 39 42  0  0  1  0            999 V2000
    2.9062    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6720    2.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8298    1.5673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9961    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848    3.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    3.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0712    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    5.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1558    1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    2.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    3.7695    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 19 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0217120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)C(=O)[C@H]2OC(C)=O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O11/c1-15(29)35-14-27-19(38-24(33)18-10-8-7-9-11-18)12-13-26(6,34)28(27)22(36-16(2)30)20(25(4,5)39-28)21(32)23(27)37-17(3)31/h7-11,19-20,22-23,34H,12-14H2,1-6H3/t19-,20+,22+,23+,26-,27-,28-/m0/s1

> <INCHI_KEY>
AAPNZSYMEKIVGT-BYWXCQPYSA-N

> <FORMULA>
C28H34O11

> <MOLECULAR_WEIGHT>
546.569

> <EXACT_MASS>
546.210111915

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.54264381174534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6S,7S,9R,12R)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl benzoate

> <JCHEM_LOGP>
1.6280739363333325

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.80572110572334

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.102187454988487

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3441412442613796

> <JCHEM_POLAR_SURFACE_AREA>
151.73

> <JCHEM_REFRACTIVITY>
131.75580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6S,7S,9R,12R)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       5.425   2.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.768   3.809   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.163   4.226   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.528   5.004   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.121   4.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.844   2.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.416   2.926   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.840   3.618   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.593   5.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.638   6.783   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.243   5.379   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.820   6.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.345   7.021   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.293   5.807   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.716   4.380   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.190   4.166   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.254   1.619   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.558   0.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.018   0.139   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.638  -1.403   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.122  -1.241   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.084   1.407   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.188   0.322   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.607   1.111   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.187   1.535   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.662  -0.142   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.298   2.693   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.611   4.154   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.264   4.213   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.990   4.280   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.964   6.064   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.133   7.698   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.584   8.403   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.135   9.344   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.033   2.135   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.291   3.691   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.152   5.475   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.636   6.091   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.674   7.036   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   22   30                                             
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19    6   23   35                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   35                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    6   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   27   22   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,6S,7S,9R,12R)-7,12-Bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0,]dodecan-5-yl benzoic acid	Generator

Chemical Formula

C₂₈H₃₄O₁₁

Average Mass

546.5690 Da

Monoisotopic Mass

546.21011 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@@]12[C@H](CC[C@](C)(O)[C@]11OC(C)(C)[C@@H]([C@H]1OC(C)=O)C(=O)[C@H]2OC(C)=O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H34O11/c1-15(29)35-14-27-19(38-24(33)18-10-8-7-9-11-18)12-13-26(6,34)28(27)22(36-16(2)30)20(25(4,5)39-28)21(32)23(27)37-17(3)31/h7-11,19-20,22-23,34H,12-14H2,1-6H3/t19-,20+,22+,23+,26-,27-,28-/m0/s1

InChI Key

AAPNZSYMEKIVGT-BYWXCQPYSA-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
Rzedowskia tolantonguensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Ether
Dialkyl ether
Alcohol
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

163190083

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,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate (NP0217120)

MOL for NP0217120 ((1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

3D MOL for NP0217120 ((1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

3D SDF for NP0217120 ((1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

3D-SDF for NP0217120 ((1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

PDB for NP0217120 ((1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

3D PDB for NP0217120 ((1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

SMILES for NP0217120 ((1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

INCHI for NP0217120 ((1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

Structure for NP0217120 ((1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)

3D Structure for NP0217120 ((1s,2s,5s,6s,7s,9r,12r)-7,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl benzoate)