NP-MRD: Showing NP-Card for Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) (NP0336888)

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Record Information

Version

2.0

Created at

2024-09-11 08:17:54 UTC

Updated at

2024-09-11 08:17:54 UTC

NP-MRD ID

NP0336888

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate)

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262310502D          

 49 54  0  0  0  0            999 V2000
   -1.8572    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    4.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    5.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    2.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    5.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -5.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -5.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -5.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -4.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -4.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -5.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -4.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -4.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 33 39  2  0  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 49  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
M  END


  Mrv2104 05262310502D          

 49 54  0  0  0  0            999 V2000
   -1.8572    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    2.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    4.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    5.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    2.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    5.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572    3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6025    1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    0.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106    0.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    1.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5274   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -2.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4129   -3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7858   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -4.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1596   -5.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -5.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825   -4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -5.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -4.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -3.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710   -4.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -5.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669   -4.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7523   -4.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 38  1  0  0  0  0
 33 39  2  0  0  0  0
 33 43  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 44  1  0  0  0  0
 36 37  1  0  0  0  0
 36 46  1  0  0  0  0
 37 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 49  1  0  0  0  0
 42 43  2  0  0  0  0
 42 47  1  0  0  0  0
 44 45  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336888

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-11-32(28(40)27(47-30(23)42)19(10-34)48-32)49-31-26(39)25(38)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3

> <INCHI_KEY>
TVWBWDIJOLFFCK-UHFFFAOYNA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.639

> <EXACT_MASS>
694.210899764

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.46553720543136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0^{4,7}]tetradecane-3,8-dione

> <JCHEM_LOGP>
-1.0569560643333322

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.234566187519706

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.637576761577053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849128022836

> <JCHEM_POLAR_SURFACE_AREA>
260.5899999999999

> <JCHEM_REFRACTIVITY>
158.8489

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0^{4,7}]tetradecane-3,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.467   8.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.306   6.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.467   4.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.676   4.851   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.114   6.680   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.676   8.519   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.467  10.058   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.306   5.141   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.676   3.312   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -4.801  10.828   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.467   6.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.206  -1.398   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.379  -1.398   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.333   0.690   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.125   2.378   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.161   0.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.333   2.229   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.379  -2.937   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.206   0.141   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.114   3.933   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.667   2.999   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.379  -4.474   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.713  -5.243   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.851  -1.467   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.851  -2.937   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.851  -4.474   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.185  -5.243   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.771  -4.923   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.771  -6.462   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.766  -6.462   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.766  -4.923   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.858  -7.549   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.853  -7.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.333  -7.157   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.431  -8.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.031  -9.738   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.543 -10.135   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.456  -9.045   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.461  -9.045   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.551 -10.135   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.033  -9.720   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.426  -8.234   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.333  -7.157   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.919  -7.855   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.004  -8.945   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.119 -10.828   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       5.912  -7.829   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.004  -8.911   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.126 -10.805   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    8    3                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    9    5                                                  
CONECT    5    4    6   20                                                  
CONECT    6    1    5                                                       
CONECT    7    1   10                                                       
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    7                                                            
CONECT   11    3                                                            
CONECT   12   13   19   16                                                  
CONECT   13   12   18   14                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   12   15   20   24                                             
CONECT   17   14   21                                                       
CONECT   18   13   22                                                       
CONECT   19   12                                                            
CONECT   20    5   16                                                       
CONECT   21   17                                                            
CONECT   22   18   23   28                                                  
CONECT   23   22                                                            
CONECT   24   16   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26                                                            
CONECT   28   22   29   31                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31   33                                                  
CONECT   31   26   28   30                                                  
CONECT   32   29   34   38                                                  
CONECT   33   30   39   43                                                  
CONECT   34   32   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   32   37                                                       
CONECT   39   33   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   49                                                  
CONECT   42   41   43   47                                                  
CONECT   43   33   42                                                       
CONECT   44   35   45                                                       
CONECT   45   44                                                            
CONECT   46   36                                                            
CONECT   47   42   48                                                       
CONECT   48   47                                                            
CONECT   49   41                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₁₇

Average Mass

694.6390 Da

Monoisotopic Mass

694.21090 Da

IUPAC Name

14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0^{4,7}]tetradecane-3,8-dione

Traditional Name

14-hydroxy-5,6-bis(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0^{4,7}]tetradecane-3,8-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-11-32(28(40)27(47-30(23)42)19(10-34)48-32)49-31-26(39)25(38)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3

InChI Key

TVWBWDIJOLFFCK-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-1.1	ChemAxon
pKa (Strongest Acidic)	9.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.85 m³·mol⁻¹	ChemAxon
Polarizability	67.47 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

Not Available

References

General References

Not Available

Showing NP-Card for Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate) (NP0336888)

MOL for NP0336888 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

3D MOL for NP0336888 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

3D SDF for NP0336888 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

3D-SDF for NP0336888 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

PDB for NP0336888 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

3D PDB for NP0336888 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

SMILES for NP0336888 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

INCHI for NP0336888 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

Structure for NP0336888 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))

3D Structure for NP0336888 (Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate))