NP-MRD: Showing NP-Card for (1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate (NP0273893)

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Record Information

Version

2.0

Created at

2022-09-08 21:05:08 UTC

Updated at

2022-09-08 21:05:08 UTC

NP-MRD ID

NP0273893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate

Description

ZINC77269632 belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate is found in Euonymus europaeus. Based on a literature review very few articles have been published on ZINC77269632.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082223052D          

 49 54  0  0  1  0            999 V2000
    4.3803    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7705    1.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2630   -0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112   -0.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3205   -1.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -3.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -3.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -3.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 47 48  1  0  0  0  0
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 45 49  2  0  0  0  0
M  END

     RDKit          3D

 85 90  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309082223052D          

 49 54  0  0  1  0            999 V2000
    4.3803    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8267    0.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4112   -0.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3205   -1.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533   -2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -3.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   -3.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -3.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459   -4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456   -3.8749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -3.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    0.1616    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8099    0.4997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9214   -0.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696   -1.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7071    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328    1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2886    2.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    2.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.7246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0681    1.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8833    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594    2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    3.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.0461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0477   -0.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2125   -2.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576   -1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1060   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6675   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2661   -0.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4566   -0.2368    0.0000 C   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  6  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  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  2  0  0  0  0
  7 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 40  2  0  0  0  0
 32 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0273893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)C1=COC=C1)[C@@H]2OC(=O)C1=COC=C1)OC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36O15/c1-18(35)44-17-33-25(47-29(38)21-7-10-42-15-21)12-23-26(45-19(2)36)34(33,49-31(23,3)4)32(5,40)13-24(46-28(37)20-6-9-41-14-20)27(33)48-30(39)22-8-11-43-16-22/h6-11,14-16,23-27,40H,12-13,17H2,1-5H3/t23-,24+,25+,26-,27+,32+,33-,34+/m1/s1

> <INCHI_KEY>
FILAAKXJIYRSAW-IIQYZKLLSA-N

> <FORMULA>
C34H36O15

> <MOLECULAR_WEIGHT>
684.647

> <EXACT_MASS>
684.205420459

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.90667062515988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6R,7S,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <JCHEM_LOGP>
2.665880645333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668911496049084

> <JCHEM_PKA_STRONGEST_BASIC>
-2.594052042188101

> <JCHEM_POLAR_SURFACE_AREA>
200.38

> <JCHEM_REFRACTIVITY>
160.74859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6R,7S,9R,12R)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.177   2.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.105   1.218   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.772   1.922   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.958  -0.082   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.479  -0.912   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.277   0.223   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.501  -1.201   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.332  -2.928   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.020  -4.627   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.795  -5.708   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.270  -5.631   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.693  -7.059   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.872  -8.049   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.178  -7.233   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.806  -5.739   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.906  -1.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.147   0.302   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.378   0.933   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.587  -0.604   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.170  -1.961   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.398  -3.365   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.503  -2.275   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.508   1.680   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.187   2.716   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.788   1.877   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.621   3.038   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.225   1.363   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.522   2.906   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.272   4.008   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.525   4.587   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.714   1.353   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.461   2.267   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.982   3.217   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.497   3.907   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.004   4.279   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.907   5.527   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.999   6.771   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.535   6.292   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.539   4.752   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.829   0.086   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.556  -1.706   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.798  -2.940   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.730  -4.268   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.001  -1.971   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.398  -2.619   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.446  -1.491   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.697  -0.145   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.186  -0.442   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23   41                                             
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    7   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18    6   24   28                                             
CONECT   24   23   25                                                       
CONECT   25   24   17   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
CONECT   41   32    6   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₆O₁₅

Average Mass

684.6470 Da

Monoisotopic Mass

684.20542 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]12[C@H](C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(=O)C1=COC=C1)[C@@H]2OC(=O)C1=COC=C1)OC(=O)C1=COC=C1

InChI Identifier

InChI=1S/C34H36O15/c1-18(35)44-17-33-25(47-29(38)21-7-10-42-15-21)12-23-26(45-19(2)36)34(33,49-31(23,3)4)32(5,40)13-24(46-28(37)20-6-9-41-14-20)27(33)48-30(39)22-8-11-43-16-22/h6-11,14-16,23-27,40H,12-13,17H2,1-5H3/t23-,24+,25+,26-,27+,32+,33-,34+/m1/s1

InChI Key

FILAAKXJIYRSAW-IIQYZKLLSA-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
Euonymus europaea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Furoic acid ester
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Cyclitol or derivatives
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
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

29814733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57509501

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,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate (NP0273893)

MOL for NP0273893 ((1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D MOL for NP0273893 ((1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D SDF for NP0273893 ((1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D-SDF for NP0273893 ((1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

PDB for NP0273893 ((1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D PDB for NP0273893 ((1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

SMILES for NP0273893 ((1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

INCHI for NP0273893 ((1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

Structure for NP0273893 ((1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D Structure for NP0273893 ((1s,2s,4s,5r,6r,7s,9r,12r)-12-(acetyloxy)-6-[(acetyloxy)methyl]-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)