NP-MRD: Showing NP-Card for (2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate (NP0166050)

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Record Information

Version

2.0

Created at

2022-09-03 01:21:00 UTC

Updated at

2022-09-03 01:21:00 UTC

NP-MRD ID

NP0166050

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate

Description

(2E)-3-[(3S,4R)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2S,3R)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate is found in Pinus taeda. Based on a literature review very few articles have been published on (2E)-3-[(3S,4R)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2S,3R)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032203212D          

 57 59  0  0  1  0            999 V2000
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1994   -3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  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
  7 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 30 50  2  0  0  0  0
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  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END

     RDKit          3D

107109  0  0  0  0  0  0  0  0999 V2000
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   -5.0734    0.7001    3.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2092    1.4757    3.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6959   -0.3068    3.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032203212D          

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 31 45  1  0  0  0  0
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 20 50  1  0  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0166050

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C=C(\C=C\COC(C)=O)C=C([C@H]1OC(C)=O)C1=CC(C[C@H](COC(C)=O)[C@H](COC(C)=O)CC2=CC=C(OC(C)=O)C(OC)=C2)=CC(OC)=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H50O15/c1-24(43)52-14-10-11-30-17-35(41(56-28(5)47)39(20-30)50-8)36-18-32(21-40(51-9)42(36)57-29(6)48)16-34(23-54-26(3)45)33(22-53-25(2)44)15-31-12-13-37(55-27(4)46)38(19-31)49-7/h10-13,17-21,33-34,39,41H,14-16,22-23H2,1-9H3/b11-10+/t33-,34+,39-,41+/m0/s1

> <INCHI_KEY>
QLGBFSDOQQJBPS-BWDLCDSDSA-N

> <FORMULA>
C42H50O15

> <MOLECULAR_WEIGHT>
794.847

> <EXACT_MASS>
794.31497091

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
84.2733448293423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(3S,4R)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2S,3R)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
3.3883618323333344

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.032704384643006

> <JCHEM_POLAR_SURFACE_AREA>
185.48999999999998

> <JCHEM_REFRACTIVITY>
206.20369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(3S,4R)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2S,3R)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-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      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.239  -6.636   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   50                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   50                                                  
CONECT   31   30   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   33   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   31   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   30   20                                                       
CONECT   51    5   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52    3   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
(2E)-3-[(3S,4R)-4-(Acetyloxy)-5-[2-(acetyloxy)-5-[(2S,3R)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetic acid	Generator

Chemical Formula

C₄₂H₅₀O₁₅

Average Mass

794.8470 Da

Monoisotopic Mass

794.31497 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C=C(\C=C\COC(C)=O)C=C([C@H]1OC(C)=O)C1=CC(C[C@H](COC(C)=O)[C@H](COC(C)=O)CC2=CC=C(OC(C)=O)C(OC)=C2)=CC(OC)=C1OC(C)=O

InChI Identifier

InChI=1S/C42H50O15/c1-24(43)52-14-10-11-30-17-35(41(56-28(5)47)39(20-30)50-8)36-18-32(21-40(51-9)42(36)57-29(6)48)16-34(23-54-26(3)45)33(22-53-25(2)44)15-31-12-13-37(55-27(4)46)38(19-31)49-7/h10-13,17-21,33-34,39,41H,14-16,22-23H2,1-9H3/b11-10+/t33-,34+,39-,41+/m0/s1

InChI Key

QLGBFSDOQQJBPS-BWDLCDSDSA-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
Pinus taeda	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Dibenzylbutane lignan skeleton
Norlignan skeleton
Phenol ester
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Ether
Dialkyl ether
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.88	ALOGPS
logS	-6.1	ALOGPS

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

163189788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate (NP0166050)

MOL for NP0166050 ((2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate)

3D MOL for NP0166050 ((2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate)

3D SDF for NP0166050 ((2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate)

3D-SDF for NP0166050 ((2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate)

PDB for NP0166050 ((2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate)

3D PDB for NP0166050 ((2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate)

SMILES for NP0166050 ((2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate)

INCHI for NP0166050 ((2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate)

Structure for NP0166050 ((2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate)

3D Structure for NP0166050 ((2e)-3-[(3s,4r)-4-(acetyloxy)-5-[2-(acetyloxy)-5-[(2s,3r)-4-(acetyloxy)-3-{[4-(acetyloxy)-3-methoxyphenyl]methyl}-2-[(acetyloxy)methyl]butyl]-3-methoxyphenyl]-3-methoxycyclohexa-1,5-dien-1-yl]prop-2-en-1-yl acetate)