NP-MRD: Showing NP-Card for 6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+ (NP0030194)

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Record Information

Version

1.0

Created at

2021-06-19 21:36:50 UTC

Updated at

2021-06-29 23:58:01 UTC

NP-MRD ID

NP0030194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+

Provided By

JEOL Database JEOL Logo

Description

(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+ is found in Streptomyces sp. It was first documented in 2006 (Bitzer, J., et al.). Based on a literature review very few articles have been published on (2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123363D          

 56 58  0  0  0  0            999 V2000
   -1.9924   -0.6941   -5.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -1.4792   -4.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0359   -2.4444   -4.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654   -3.2331   -2.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6702   -2.3786   -1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -3.0035   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -4.2045   -0.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -2.0212    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -2.5087    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -1.6213    2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4934    3.1398    6.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.4668    4.9115 C   0  0  1  0  0  0  0  0  0  0  0  0
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  7  6  2  0  0  0  0
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 13 14  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123363D          

 56 58  0  0  0  0            999 V2000
   -1.9924   -0.6941   -5.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -1.4792   -4.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0359   -2.4444   -4.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6702   -2.3786   -1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7622   -2.9683   -5.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -0.1836   -5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850    0.0562   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -1.3553   -6.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -0.7822   -3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -3.9318   -3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -3.5802    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -2.0135    3.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    2.0787    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    1.5260    2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3366    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    2.8653    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    4.3665    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    3.0532    4.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    4.8562    5.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    1.4249    5.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    3.7128    6.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.8704    5.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    4.3475    4.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.3129    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.2255   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -4.5767   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -4.4822   -4.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -2.4292   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700   -4.7007   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.4066   -3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447   -3.3515   -4.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 13 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 21 13  1  0  0  0  0
 29 27  1  0  0  0  0
 27 25  1  0  0  0  0
 25  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2 29  1  0  0  0  0
  4  5  1  0  0  0  0
 27 28  1  0  0  0  0
  7  6  2  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
  9 10  1  0  0  0  0
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
 14 15  1  0  0  0  0
 11 23  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 21 22  1  0  0  0  0
 15 16  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 25 26  1  0  0  0  0
 18 44  1  0  0  0  0
 22 48  1  0  0  0  0
 17 43  1  1  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 15 39  1  1  0  0  0
 21 47  1  1  0  0  0
 19 45  1  1  0  0  0
 20 46  1  0  0  0  0
 13 38  1  6  0  0  0
 30 56  1  0  0  0  0
 26 52  1  0  0  0  0
 29 55  1  1  0  0  0
  4 35  1  6  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  1  0  0  0
 25 51  1  1  0  0  0
 27 53  1  1  0  0  0
 28 54  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C2=C([H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O11/c1-7-11(20)13(22)15(24)18(27-7)29-10-5-3-9(4-6-10)17(26)30-19-16(25)14(23)12(21)8(2)28-19/h3-8,11-16,18-25H,1-2H3/t7-,8-,11+,12+,13+,14+,15+,16+,18-,19-/m0/s1

> <INCHI_KEY>
LNZJVWCCCUQWHC-OITKMLCVSA-N

> <FORMULA>
C19H26O11

> <MOLECULAR_WEIGHT>
430.406

> <EXACT_MASS>
430.147511657

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.977490830955944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.9150528509999999

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442119463757315

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910304405871962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003585840687

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
96.78330000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -1.9924   -0.6941   -5.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -1.4792   -4.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0359   -2.4444   -4.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6702   -2.3786   -1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0398   -4.2045   -0.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5980   -2.5087    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -1.6213    2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.2409    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    0.5106    3.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    1.9122    3.4763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7248    2.6434    2.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    2.5753    2.9872 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9015    3.3320    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    3.1563    4.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0254    4.5646    4.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.4562    5.3994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4934    3.1398    6.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.4668    4.9115 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4452    3.8179    4.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937    0.2475    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -0.6374    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -4.0154   -2.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4812   -4.9855   -3.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -3.0532   -2.7277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7041   -3.8046   -2.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -2.1570   -3.9728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7622   -2.9683   -5.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -0.1836   -5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850    0.0562   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -1.3553   -6.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -0.7822   -3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -3.9318   -3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -3.5802    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -2.0135    3.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    2.0787    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    1.5260    2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3366    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    2.8653    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    4.3665    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    3.0532    4.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    4.8562    5.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    1.4249    5.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    3.7128    6.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.8704    5.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    4.3475    4.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.3129    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.2255   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -4.5767   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -4.4822   -4.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -2.4292   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700   -4.7007   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.4066   -3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447   -3.3515   -4.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0
 19 20  1  0
 13 12  1  0
 17 19  1  0
 19 21  1  0
 21 13  1  0
 29 27  1  0
 27 25  1  0
 25  4  1  0
  4  3  1  0
  3  2  1  0
  2 29  1  0
  4  5  1  0
 27 28  1  0
  7  6  2  0
  8  9  2  0
 13 14  1  0
  9 10  1  0
  6  8  1  0
 10 11  2  0
 14 15  1  0
 11 23  1  0
  6  5  1  0
 23 24  2  0
 24  8  1  0
 11 12  1  0
 17 18  1  0
 21 22  1  0
 15 16  1  0
 29 30  1  0
  2  1  1  0
 25 26  1  0
 18 44  1  0
 22 48  1  0
 17 43  1  1
 16 40  1  0
 16 41  1  0
 16 42  1  0
 15 39  1  1
 21 47  1  1
 19 45  1  1
 20 46  1  0
 13 38  1  6
 30 56  1  0
 26 52  1  0
 29 55  1  1
  4 35  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
 25 51  1  1
 27 53  1  1
 28 54  1  0
  9 36  1  0
 10 37  1  0
 23 49  1  0
 24 50  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.992  -0.694  -5.429  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.099  -1.479  -4.127  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.036  -2.444  -4.128  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.965  -3.233  -2.926  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.670  -2.379  -1.814  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.139  -3.003  -0.738  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.040  -4.205  -0.628  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.179  -2.021   0.333  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.598  -2.509   1.576  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.908  -1.621   2.610  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.801  -0.241   2.421  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.141   0.511   3.511  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.851   1.912   3.476  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.725   2.643   2.604  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.107   2.575   2.987  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.902   3.332   1.929  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.323   3.156   4.394  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.025   4.565   4.408  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.400   2.456   5.399  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.493   3.140   6.662  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.943   2.467   4.912  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.445   3.818   4.987  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.394   0.248   1.180  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.083  -0.637   0.139  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.280  -4.015  -2.727  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.481  -4.986  -3.775  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.478  -3.053  -2.728  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.704  -3.805  -2.712  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.470  -2.157  -3.973  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.762  -2.968  -5.124  0.00  0.00           O+0
HETATM   31  H   UNK     0      -1.024  -0.184  -5.484  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.785   0.056  -5.507  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.043  -1.355  -6.301  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.938  -0.782  -3.295  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.137  -3.932  -3.095  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.688  -3.580   1.747  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.234  -2.014   3.571  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.176   2.079   3.126  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.427   1.526   2.969  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.971   3.337   2.162  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.762   2.865   0.947  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.555   4.367   1.831  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.371   3.053   4.699  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.228   4.856   5.320  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.738   1.425   5.551  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.700   3.713   6.714  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.330   1.870   5.596  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.006   4.348   4.375  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.324   1.313   0.978  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.221  -0.226  -0.821  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.275  -4.577  -1.788  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.463  -4.482  -4.620  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.456  -2.429  -1.827  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.470  -4.701  -3.035  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.266  -1.407  -3.909  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.645  -3.352  -4.948  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3   29    1   34                                             
CONECT    3    4    2                                                       
CONECT    4   25    3    5   35                                             
CONECT    5    4    6                                                       
CONECT    6    7    8    5                                                  
CONECT    7    6                                                            
CONECT    8    9    6   24                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   23   12                                                  
CONECT   12   13   11                                                       
CONECT   13   12   21   14   38                                             
CONECT   14   13   15                                                       
CONECT   15   17   14   16   39                                             
CONECT   16   15   40   41   42                                             
CONECT   17   15   19   18   43                                             
CONECT   18   17   44                                                       
CONECT   19   20   17   21   45                                             
CONECT   20   19   46                                                       
CONECT   21   19   13   22   47                                             
CONECT   22   21   48                                                       
CONECT   23   11   24   49                                                  
CONECT   24   23    8   50                                                  
CONECT   25   27    4   26   51                                             
CONECT   26   25   52                                                       
CONECT   27   29   25   28   53                                             
CONECT   28   27   54                                                       
CONECT   29   27    2   30   55                                             
CONECT   30   29   56                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    4                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   30                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
   -1.9924   -0.6941   -5.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -1.4792   -4.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0359   -2.4444   -4.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654   -3.2331   -2.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6702   -2.3786   -1.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389   -3.0035   -0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398   -4.2045   -0.6275 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -2.0212    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -2.5087    1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9076   -1.6213    2.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -0.2409    2.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    0.5106    3.5107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8511    1.9122    3.4763 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7248    2.6434    2.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072    2.5753    2.9872 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9015    3.3320    1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    3.1563    4.3944 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0254    4.5646    4.4084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    2.4562    5.3994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4934    3.1398    6.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9434    2.4668    4.9115 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4452    3.8179    4.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937    0.2475    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828   -0.6374    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -4.0154   -2.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4812   -4.9855   -3.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -3.0532   -2.7277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7041   -3.8046   -2.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -2.1570   -3.9728 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7622   -2.9683   -5.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -0.1836   -5.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7850    0.0562   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -1.3553   -6.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -0.7822   -3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -3.9318   -3.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -3.5802    1.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -2.0135    3.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    2.0787    3.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    1.5260    2.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3366    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    2.8653    0.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5550    4.3665    1.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711    3.0532    4.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    4.8562    5.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380    1.4249    5.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    3.7128    6.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    1.8704    5.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    4.3475    4.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    1.3129    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.2255   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -4.5767   -1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4634   -4.4822   -4.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -2.4292   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700   -4.7007   -3.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2663   -1.4066   -3.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447   -3.3515   -4.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 17  1  0
 19 20  1  0
 13 12  1  0
 17 19  1  0
 19 21  1  0
 21 13  1  0
 29 27  1  0
 27 25  1  0
 25  4  1  0
  4  3  1  0
  3  2  1  0
  2 29  1  0
  4  5  1  0
 27 28  1  0
  7  6  2  0
  8  9  2  0
 13 14  1  0
  9 10  1  0
  6  8  1  0
 10 11  2  0
 14 15  1  0
 11 23  1  0
  6  5  1  0
 23 24  2  0
 24  8  1  0
 11 12  1  0
 17 18  1  0
 21 22  1  0
 15 16  1  0
 29 30  1  0
  2  1  1  0
 25 26  1  0
 18 44  1  0
 22 48  1  0
 17 43  1  1
 16 40  1  0
 16 41  1  0
 16 42  1  0
 15 39  1  1
 21 47  1  1
 19 45  1  1
 20 46  1  0
 13 38  1  6
 30 56  1  0
 26 52  1  0
 29 55  1  1
  4 35  1  6
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  1
 25 51  1  1
 27 53  1  1
 28 54  1  0
  9 36  1  0
 10 37  1  0
 23 49  1  0
 24 50  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S,3R,4R,5S,6S)-3,4,5-Trihydroxy-6-methyloxan-2-yl 4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoic acid	Generator

Chemical Formula

C₁₉H₂₆O₁₁

Average Mass

430.4060 Da

Monoisotopic Mass

430.14751 Da

IUPAC Name

(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

Traditional Name

(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl 4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C2=C([H])C([H])=C(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2[H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C19H26O11/c1-7-11(20)13(22)15(24)18(27-7)29-10-5-3-9(4-6-10)17(26)30-19-16(25)14(23)12(21)8(2)28-19/h3-8,11-16,18-25H,1-2H3/t7-,8-,11+,12+,13+,14+,15+,16+,18-,19-/m0/s1

InChI Key

LNZJVWCCCUQWHC-OITKMLCVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	JEOL database	Bitzer, J., et al, Eur. J. Org. Chem. 2006, 3661.

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Sugar acid
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.48	ALOGPS
logP	-0.92	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.78 m³·mol⁻¹	ChemAxon
Polarizability	41.98 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

17241002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16082297

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bitzer, J., et al. (2006). Bitzer, J., et al, Eur. J. Org. Chem. 2006, 3661.. Eur. J. Org. Chem..

Showing NP-Card for 6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+ (NP0030194)

MOL for NP0030194 (6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+)

3D MOL for NP0030194 (6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+)

3D SDF for NP0030194 (6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+)

3D-SDF for NP0030194 (6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+)

PDB for NP0030194 (6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+)

3D PDB for NP0030194 (6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+)

SMILES for NP0030194 (6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+)

INCHI for NP0030194 (6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+)

Structure for NP0030194 (6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+)

3D Structure for NP0030194 (6-deoxy-alpha-L-talopyranosyl 4-(6-deoxy-alpha-L-talopyranosyloxy)benzoat+)