NP-MRD: Showing NP-Card for 3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one (NP0309902)

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Record Information

Version

2.0

Created at

2022-09-11 04:48:36 UTC

Updated at

2022-09-11 04:48:37 UTC

NP-MRD ID

NP0309902

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

Description

3-[(4,5-Dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. 3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one is found in Arabidopsis thaliana. 3-[(4,5-Dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241516192D          

 52 57  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

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  1 54  1  0
  1 55  1  0
  2 56  1  1
  4 57  1  6
  7 58  1  0
  9 59  1  0
 15 60  1  1
 17 61  1  1
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  1
 20 66  1  0
 21 67  1  6
 22 68  1  0
 23 69  1  6
 25 70  1  6
 26 71  1  6
 27 72  1  0
 29 73  1  1
 30 74  1  0
 30 75  1  0
 31 76  1  0
 32 77  1  1
 33 78  1  0
 34 79  1  1
 35 80  1  0
 46 86  1  0
 38 81  1  0
 39 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 47 87  1  6
 48 88  1  0
 49 89  1  6
 50 90  1  0
 51 91  1  6
 52 92  1  0
M  END


  Mrv1533004241516192D          

 52 57  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   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
    2.8579    0.8250    0.0000 O   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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    2.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    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
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  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  2  0  0  0  0
 18 24  1  0  0  0  0
 13 25  1  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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
  4 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  2 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4OC4C(O)OC(CO)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)32(46-10)48-14-7-15(36)18-16(8-14)49-27(12-3-5-13(35)6-4-12)28(22(18)40)52-33-30(24(42)20(38)11(2)47-33)51-29-25(43)21(39)17(9-34)50-31(29)45/h3-8,10-11,17,19-21,23-26,29-39,41-45H,9H2,1-2H3

> <INCHI_KEY>
CECKUKLQLNTQAZ-UHFFFAOYSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.664

> <EXACT_MASS>
740.216379068

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.61658042431426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-1.7863537799999984

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.556150668317889

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.083327296196231

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648601602560025

> <JCHEM_POLAR_SURFACE_AREA>
304.21

> <JCHEM_REFRACTIVITY>
168.76490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.377   5.257   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.004   6.160   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   51                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16    6                                                       
CONECT   18   14   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   13   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47    4   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    2   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₉

Average Mass

740.6640 Da

Monoisotopic Mass

740.21638 Da

IUPAC Name

3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=CC(O)=C3C(=O)C(OC4OC(C)C(O)C(O)C4OC4C(O)OC(CO)C(O)C4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O19/c1-10-19(37)23(41)26(44)32(46-10)48-14-7-15(36)18-16(8-14)49-27(12-3-5-13(35)6-4-12)28(22(18)40)52-33-30(24(42)20(38)11(2)47-33)51-29-25(43)21(39)17(9-34)50-31(29)45/h3-8,10-11,17,19-21,23-26,29-39,41-45H,9H2,1-2H3

InChI Key

CECKUKLQLNTQAZ-UHFFFAOYSA-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
Arabidopsis thaliana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-0.22	ALOGPS
logP	-1.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.76 m³·mol⁻¹	ChemAxon
Polarizability	71.62 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one (NP0309902)

MOL for NP0309902 (3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

3D MOL for NP0309902 (3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

3D SDF for NP0309902 (3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

3D-SDF for NP0309902 (3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

PDB for NP0309902 (3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

3D PDB for NP0309902 (3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

SMILES for NP0309902 (3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

INCHI for NP0309902 (3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

Structure for NP0309902 (3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)

3D Structure for NP0309902 (3-[(4,5-dihydroxy-6-methyl-3-{[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxan-2-yl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one)