NP-MRD: Showing NP-Card for 5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid (NP0317308)

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Record Information

Version

2.0

Created at

2022-09-11 17:07:38 UTC

Updated at

2022-09-11 17:07:38 UTC

NP-MRD ID

NP0317308

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid

Description

3-{2-Carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-2-oxo-2H-pyran-6-carboxylic acid belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid is found in Bazzania trilobata. 3-{2-Carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-2-oxo-2H-pyran-6-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523462D          

 65 71  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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
   -4.2868    0.8250    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
   -5.0013    1.2375    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
   -2.1434    2.0625    0.0000 O   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
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    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
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    4.5375    0.0000 C   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
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   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   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
    3.5724   -0.4125    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    0.7145   -5.3625    0.0000 O   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
  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 41 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 51 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 56 61  1  0  0  0  0
 61 62  2  0  0  0  0
 59 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
M  END

     RDKit          3D

 99105  0  0  0  0  0  0  0  0999 V2000
   -0.5421    4.8039   -1.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751    4.9965   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153    5.9909   -1.5417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400    4.2042    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    3.0972    0.6686 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3689    2.7368    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    1.9550    0.5068 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0703    1.2210    0.9331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    1.6524    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    2.7006    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3804   -0.2846    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -1.0141    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -2.2114    2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171523462D          

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M  END
> <DATABASE_ID>
NP0317308

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(COC(CC(O)=O)C1OC(=O)C1=CC2=CC(O)=C(O)C=C2C(C1C(O)=O)C1=CC=C(O)C(O)=C1)OC(=O)C1=CC2=CC(O)=C(O)C=C2C(C1C(O)=O)C1=CC=C(OC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H34O22/c44-22-3-1-14(7-23(22)45)32-18-10-26(48)24(46)8-15(18)5-20(34(32)39(55)56)43(61)65-37-29(12-31(50)51)62-13-30(36(37)52)64-42(60)21-6-16-9-25(47)27(49)11-19(16)33(35(21)40(57)58)17-2-4-28(38(53)54)63-41(17)59/h1-11,29-30,32-37,44-49,52H,12-13H2,(H,50,51)(H,53,54)(H,55,56)(H,57,58)

> <INCHI_KEY>
WBDDOBOPOLSOQE-UHFFFAOYSA-N

> <FORMULA>
C43H34O22

> <MOLECULAR_WEIGHT>
902.723

> <EXACT_MASS>
902.154172735

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
84.25112617551125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-2-oxo-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.5433316913333317

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.165089290138854

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.638601580185174

> <JCHEM_PKA_STRONGEST_BASIC>
-6.294503867566029

> <JCHEM_POLAR_SURFACE_AREA>
378.94

> <JCHEM_REFRACTIVITY>
214.02390000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
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HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.336  11.550   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   15   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
CONECT   38    3   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   52                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   43   51                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   41   53                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61                                                       
CONECT   61   60   56   62                                                  
CONECT   62   61                                                            
CONECT   63   59   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
3-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-2-oxo-2H-pyran-6-carboxylate	Generator

Chemical Formula

C₄₃H₃₄O₂₂

Average Mass

902.7230 Da

Monoisotopic Mass

902.15417 Da

IUPAC Name

3-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-2-oxo-2H-pyran-6-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1C(COC(CC(O)=O)C1OC(=O)C1=CC2=CC(O)=C(O)C=C2C(C1C(O)=O)C1=CC=C(O)C(O)=C1)OC(=O)C1=CC2=CC(O)=C(O)C=C2C(C1C(O)=O)C1=CC=C(OC1=O)C(O)=O

InChI Identifier

InChI=1S/C43H34O22/c44-22-3-1-14(7-23(22)45)32-18-10-26(48)24(46)8-15(18)5-20(34(32)39(55)56)43(61)65-37-29(12-31(50)51)62-13-30(36(37)52)64-42(60)21-6-16-9-25(47)27(49)11-19(16)33(35(21)40(57)58)17-2-4-28(38(53)54)63-41(17)59/h1-11,29-30,32-37,44-49,52H,12-13H2,(H,50,51)(H,53,54)(H,55,56)(H,57,58)

InChI Key

WBDDOBOPOLSOQE-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
Bazzania trilobata	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
Lignan lactone
1-aryltetralin lignan
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
2-naphthol
Naphthalene
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Pyran
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
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
logP	3.21	ALOGPS
logP	2.54	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	2.64	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	378.94 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	214.02 m³·mol⁻¹	ChemAxon
Polarizability	84.25 Å³	ChemAxon
Number of Rings	7	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 5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid (NP0317308)

MOL for NP0317308 (5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid)

3D MOL for NP0317308 (5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid)

3D SDF for NP0317308 (5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid)

3D-SDF for NP0317308 (5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid)

PDB for NP0317308 (5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid)

3D PDB for NP0317308 (5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid)

SMILES for NP0317308 (5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid)

INCHI for NP0317308 (5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid)

Structure for NP0317308 (5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid)

3D Structure for NP0317308 (5-{2-carboxy-3-[({5-[3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyloxy]-6-(carboxymethyl)-4-hydroxyoxan-3-yl}oxy)carbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl}-6-oxopyran-2-carboxylic acid)