NP-MRD: Showing NP-Card for dorycnic acid (NP0039889)

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Record Information

Version

2.0

Created at

2021-06-20 22:11:49 UTC

Updated at

2021-06-30 00:13:28 UTC

NP-MRD ID

NP0039889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dorycnic acid

Provided By

JEOL Database JEOL Logo

Description

dorycnic acid is found in Convolvulus dorycnium L. dorycnic acid was first documented in 2010 (Nacef, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100113D          

 55 56  0  0  0  0            999 V2000
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    1.5952    0.2161   -2.8709 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8044    2.6699   -1.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2691    3.0386   -0.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8723    2.1400    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    2.3626    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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  6 22  1  0  0  0  0
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  9  8  1  0  0  0  0
 22 21  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100113D          

 55 56  0  0  0  0            999 V2000
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   -2.0791    4.0834    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    1.4739    2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    0.1408    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.5714    5.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -1.2215    6.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -4.5605    5.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -4.4469    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -2.3262    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923    2.3557   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    3.7746   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202    0.3283   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411    3.1639   -3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    0.7118   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    1.1816   -5.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    0.3758   -4.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    1.9637   -6.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 12 11  2  0  0  0  0
  6 22  1  0  0  0  0
 11  9  1  0  0  0  0
  9  8  1  0  0  0  0
 22 21  1  0  0  0  0
  9 10  2  0  0  0  0
 18 16  2  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
 24 26  1  0  0  0  0
 22 24  1  0  0  0  0
 26 27  1  0  0  0  0
 15 14  2  0  0  0  0
 27 28  2  0  0  0  0
 21  7  1  0  0  0  0
 27 29  1  0  0  0  0
 14 13  1  0  0  0  0
  5  4  1  0  0  0  0
  7  8  1  0  0  0  0
  4  3  1  0  0  0  0
 13 20  2  0  0  0  0
  3  2  1  0  0  0  0
 20 18  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  1  0  0  0  0
 22 23  1  1  0  0  0
 13 12  1  0  0  0  0
 24 25  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
  7 40  1  1  0  0  0
  6 39  1  6  0  0  0
 24 51  1  6  0  0  0
 15 44  1  0  0  0  0
 14 43  1  0  0  0  0
 20 47  1  0  0  0  0
 12 42  1  0  0  0  0
 11 41  1  0  0  0  0
 19 46  1  0  0  0  0
 17 45  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 29 55  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 23 50  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039889

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O9/c1-2-3-8-28-19-15(11-20(19,27)16(23)10-17(24)25)29-18(26)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,19,21-23,27H,2-3,8,10-11H2,1H3,(H,24,25)/b7-5+/t15-,16-,19-,20-/m1/s1

> <INCHI_KEY>
JLQVVYXIVAEDIW-HBOIHNFSSA-N

> <FORMULA>
C20H26O9

> <MOLECULAR_WEIGHT>
410.419

> <EXACT_MASS>
410.157682417

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.403161255649444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(1R,2R,3R)-2-butoxy-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclobutyl]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.571170322333334

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.208507942112158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.968032682188498

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3914965216572783

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
101.5433

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(1R,2R,3R)-2-butoxy-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclobutyl]-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
    2.7466   -0.7596   -2.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.2161   -2.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    1.4042   -1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    2.4090   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655    1.7804   -1.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    2.6699   -1.6857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2691    3.0386   -0.2436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8723    2.1400    0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    2.3626    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    3.2923    1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    1.3273    2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337    0.2814    2.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -0.7547    3.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -0.4513    4.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213   -1.4570    5.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -2.7620    5.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3665   -3.7441    6.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6889   -3.0755    4.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434   -4.3833    4.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -2.0808    3.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    2.8465   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    1.9345   -1.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1675    0.5157   -1.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    2.1042   -3.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2309    1.5494   -3.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    1.3557   -4.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0830    2.1231   -4.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    3.3058   -4.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111    1.3551   -5.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468   -1.6000   -3.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7082   -0.2730   -2.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7607   -1.1600   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    0.5738   -3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -0.3138   -2.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    1.0314   -0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6702    1.9101   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    3.2696   -1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580    2.7677   -3.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953    3.5605   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791    4.0834    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7259    1.4739    2.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0085    0.1408    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    0.5714    5.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768   -1.2215    6.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -4.5605    5.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -4.4469    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -2.3262    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923    2.3557   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    3.7746   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202    0.3283   -1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0411    3.1639   -3.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1055    0.7118   -2.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    1.1816   -5.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    0.3758   -4.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    1.9637   -6.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 12 11  2  0
  6 22  1  0
 11  9  1  0
  9  8  1  0
 22 21  1  0
  9 10  2  0
 18 16  2  0
 18 19  1  0
 16 17  1  0
 16 15  1  0
 24 26  1  0
 22 24  1  0
 26 27  1  0
 15 14  2  0
 27 28  2  0
 21  7  1  0
 27 29  1  0
 14 13  1  0
  5  4  1  0
  7  8  1  0
  4  3  1  0
 13 20  2  0
  3  2  1  0
 20 18  1  0
  2  1  1  0
  7  6  1  0
 22 23  1  1
 13 12  1  0
 24 25  1  0
 21 48  1  0
 21 49  1  0
  7 40  1  1
  6 39  1  6
 24 51  1  6
 15 44  1  0
 14 43  1  0
 20 47  1  0
 12 42  1  0
 11 41  1  0
 19 46  1  0
 17 45  1  0
 26 53  1  0
 26 54  1  0
 29 55  1  0
  4 37  1  0
  4 38  1  0
  3 35  1  0
  3 36  1  0
  2 33  1  0
  2 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 23 50  1  0
 25 52  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.747  -0.760  -2.685  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.595   0.216  -2.871  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.710   1.404  -1.913  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.581   2.409  -2.108  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.666   1.780  -1.810  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.804   2.670  -1.686  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.269   3.039  -0.244  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.872   2.140   0.819  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.640   2.363   1.333  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.101   3.292   1.050  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.260   1.327   2.317  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.034   0.281   2.648  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.636  -0.755   3.612  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.081  -0.451   4.783  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.421  -1.457   5.692  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.035  -2.762   5.434  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.367  -3.744   6.322  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.689  -3.075   4.287  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.043  -4.383   4.099  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.033  -2.081   3.377  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.721   2.846  -0.734  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.178   1.935  -1.869  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.167   0.516  -1.523  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.913   2.104  -3.207  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.231   1.549  -3.051  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.230   1.356  -4.354  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.083   2.123  -4.941  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.830   3.306  -4.788  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.311   1.355  -5.734  0.00  0.00           O+0
HETATM   30  H   UNK     0       2.647  -1.600  -3.379  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.708  -0.273  -2.877  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.761  -1.160  -1.666  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.590   0.574  -3.907  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.650  -0.314  -2.707  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.688   1.031  -0.882  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.670   1.910  -2.063  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.730   3.270  -1.449  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.558   2.768  -3.143  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.695   3.561  -2.317  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.079   4.083   0.034  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.726   1.474   2.743  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.009   0.141   2.186  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.373   0.571   5.010  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.977  -1.222   6.595  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.009  -4.561   5.936  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.543  -4.447   3.266  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.598  -2.326   2.483  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.392   2.356  -0.022  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.197   3.775  -1.072  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.220   0.328  -1.356  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.041   3.164  -3.454  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.106   0.712  -2.559  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.950   1.182  -5.162  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.870   0.376  -4.022  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.625   1.964  -6.079  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1   33   34                                             
CONECT    3    4    2   35   36                                             
CONECT    4    5    3   37   38                                             
CONECT    5    6    4                                                       
CONECT    6    5   22    7   39                                             
CONECT    7   21    8    6   40                                             
CONECT    8    9    7                                                       
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12    9   41                                                  
CONECT   12   11   13   42                                                  
CONECT   13   14   20   12                                                  
CONECT   14   15   13   43                                                  
CONECT   15   16   14   44                                                  
CONECT   16   18   17   15                                                  
CONECT   17   16   45                                                       
CONECT   18   16   19   20                                                  
CONECT   19   18   46                                                       
CONECT   20   13   18   47                                                  
CONECT   21   22    7   48   49                                             
CONECT   22    6   21   24   23                                             
CONECT   23   22   50                                                       
CONECT   24   26   22   25   51                                             
CONECT   25   24   52                                                       
CONECT   26   24   27   53   54                                             
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   55                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   29                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

RDKit          3D

55 56  0  0  0  0  0  0  0  0999 V2000
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   -3.1776    1.9345   -1.8686 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0830    2.1231   -4.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    3.3058   -4.7881 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7607   -1.1600   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5425   -4.4469    3.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -2.3262    2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923    2.3557   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1970    3.7746   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  4  1  0
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  2  1  1  0
  7  6  1  0
 22 23  1  1
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 21 49  1  0
  7 40  1  1
  6 39  1  6
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 29 55  1  0
  4 37  1  0
  4 38  1  0
  3 35  1  0
  3 36  1  0
  2 33  1  0
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  1 30  1  0
  1 31  1  0
  1 32  1  0
 23 50  1  0
 25 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₉

Average Mass

410.4190 Da

Monoisotopic Mass

410.15768 Da

IUPAC Name

(3R)-3-[(1R,2R,3R)-2-butoxy-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclobutyl]-3-hydroxypropanoic acid

Traditional Name

(3R)-3-[(1R,2R,3R)-2-butoxy-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclobutyl]-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H26O9/c1-2-3-8-28-19-15(11-20(19,27)16(23)10-17(24)25)29-18(26)7-5-12-4-6-13(21)14(22)9-12/h4-7,9,15-16,19,21-23,27H,2-3,8,10-11H2,1H3,(H,24,25)/b7-5+/t15-,16-,19-,20-/m1/s1

InChI Key

JLQVVYXIVAEDIW-HBOIHNFSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Convolvulus dorycnium	JEOL database	Nacef, S., et al, Phytochem. Lett. 3, 66 (2010)

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	1.67	ALOGPS
logP	1.57	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.97	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	101.54 m³·mol⁻¹	ChemAxon
Polarizability	41.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Nacef, S., et al. (2010). Nacef, S., et al, Phytochem. Lett. 3, 66 (2010). Phytochem..

Showing NP-Card for dorycnic acid (NP0039889)

MOL for NP0039889 (dorycnic acid)

3D MOL for NP0039889 (dorycnic acid)

3D SDF for NP0039889 (dorycnic acid)

3D-SDF for NP0039889 (dorycnic acid)

PDB for NP0039889 (dorycnic acid)

3D PDB for NP0039889 (dorycnic acid)

SMILES for NP0039889 (dorycnic acid)

INCHI for NP0039889 (dorycnic acid)

Structure for NP0039889 (dorycnic acid)

3D Structure for NP0039889 (dorycnic acid)