NP-MRD: Showing NP-Card for 3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate (NP0173486)

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Record Information

Version

2.0

Created at

2022-09-03 10:37:38 UTC

Updated at

2022-09-03 10:37:38 UTC

NP-MRD ID

NP0173486

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate

Description

[5-[3,4-Dihydroxy-5-[1-hydroxy-2-[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxy-ethyl]tetrahydrofuran-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate 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. Based on a literature review very few articles have been published on [5-[3,4-dihydroxy-5-[1-hydroxy-2-[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxy-ethyl]tetrahydrofuran-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212372D          

 62 64  0  0  0  0            999 V2000
    5.9848   19.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   19.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   18.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710   17.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6861   17.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216   16.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367   15.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   14.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873   14.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7229   13.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434   13.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   12.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5735   12.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886   11.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4242   10.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392   10.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    9.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    9.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    8.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254    7.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459    7.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4308    8.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815    7.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020    6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    7.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    8.3414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4074    7.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429    6.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5634    6.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580    6.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9526    5.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881    4.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966    6.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761    6.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912    5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    5.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405    7.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    7.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351    6.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    5.8131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    5.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226    4.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    4.0907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    4.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    3.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    2.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    3.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    2.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094    0.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9239    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3529    0.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552    5.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    5.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    6.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    7.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 20 38  1  0  0  0  0
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 40 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END

     RDKit          3D

126128  0  0  0  0  0  0  0  0999 V2000
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   -2.6610    0.1710   -6.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0811   -4.4595   -4.1657 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8222    0.6324   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032212372D          

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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 57 58  1  0  0  0  0
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 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\C=C\C(O)C\C=C\C=C\C(=O)OC1C(O)C(OC(CO)C1OC1OC(C(O)COC(=O)\C=C\C=C/CCC(O)CC)C(O)C1O)C1=C(O)C=C(O)C=C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C45H64O17/c1-3-5-6-7-8-9-14-19-30(49)20-15-12-17-22-36(54)60-44-40(57)43(37-28(25-46)23-31(50)24-32(37)51)59-34(26-47)42(44)62-45-39(56)38(55)41(61-45)33(52)27-58-35(53)21-16-11-10-13-18-29(48)4-2/h8-12,14-17,19,21-24,29-30,33-34,38-52,55-57H,3-7,13,18,20,25-27H2,1-2H3/b9-8+,11-10-,15-12+,19-14+,21-16+,22-17+

> <INCHI_KEY>
AITGLGGTCUZVAC-FCLCUGOFSA-N

> <FORMULA>
C45H64O17

> <MOLECULAR_WEIGHT>
876.99

> <EXACT_MASS>
876.414350601

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
93.38605885984613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.642402094666665

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.335933076196234

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.7938287246625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.89889091738592

> <JCHEM_POLAR_SURFACE_AREA>
282.59

> <JCHEM_REFRACTIVITY>
231.78210000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      11.172  37.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.798  35.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.893  34.623   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  33.216   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.614  31.970   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.240  30.563   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.335  29.317   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.962  27.910   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.056  26.664   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.683  25.258   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.214  25.097   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.778  24.012   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.404  22.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.499  21.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.125  19.952   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.220  18.706   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.846  17.299   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.378  17.138   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.941  16.053   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.567  14.647   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.099  14.486   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.004  15.732   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.725  13.079   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.257  12.918   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.162  14.164   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.536  15.571   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.694  14.003   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.320  12.596   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.852  12.435   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      15.415  11.350   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.883  11.511   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.978  10.265   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.605   8.858   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.820  11.833   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.289  11.994   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.383  10.748   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.010   9.341   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.662  13.401   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.131  13.562   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.226  12.316   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.701  10.851   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.456   9.946   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.456   8.406   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.122   7.636   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.789   7.636   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.789   6.096   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.123   5.326   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.457   6.096   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.123   3.786   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.457   3.016   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.457   1.476   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.790   0.706   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.124   1.476   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.458   0.706   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.791   1.476   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.791   3.016   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      16.125   0.706   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.459   1.476   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.210  10.851   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       2.745  10.375   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.686  12.316   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.780  13.562   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   34                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   20   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   61                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   59                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
CONECT   59   42   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   40   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

View in JSmol

Synonyms

Value	Source
[5-[3,4-Dihydroxy-5-[1-hydroxy-2-[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxy-ethyl]tetrahydrofuran-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-3-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid	Generator

Chemical Formula

C₄₅H₆₄O₁₇

Average Mass

876.9900 Da

Monoisotopic Mass

876.41435 Da

IUPAC Name

3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C=C\C(O)C\C=C\C=C\C(=O)OC1C(O)C(OC(CO)C1OC1OC(C(O)COC(=O)\C=C\C=C/CCC(O)CC)C(O)C1O)C1=C(O)C=C(O)C=C1CO

InChI Identifier

InChI=1S/C45H64O17/c1-3-5-6-7-8-9-14-19-30(49)20-15-12-17-22-36(54)60-44-40(57)43(37-28(25-46)23-31(50)24-32(37)51)59-34(26-47)42(44)62-45-39(56)38(55)41(61-45)33(52)27-58-35(53)21-16-11-10-13-18-29(48)4-2/h8-12,14-17,19,21-24,29-30,33-34,38-52,55-57H,3-7,13,18,20,25-27H2,1-2H3/b9-8+,11-10-,15-12+,19-14+,21-16+,22-17+

InChI Key

AITGLGGTCUZVAC-FCLCUGOFSA-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

Not Available

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
C-glycosyl compound
Disaccharide
O-glycosyl compound
Fatty alcohol
Benzyl alcohol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Secondary alcohol
Ether
Acetal
Organoheterocyclic compound
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Aromatic alcohol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
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	4.04	ALOGPS
logP	3.64	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	282.59 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	231.78 m³·mol⁻¹	ChemAxon
Polarizability	93.39 Å³	ChemAxon
Number of Rings	3	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

4976572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6474657

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate (NP0173486)

MOL for NP0173486 (3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate)

3D MOL for NP0173486 (3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate)

3D SDF for NP0173486 (3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate)

3D-SDF for NP0173486 (3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate)

PDB for NP0173486 (3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate)

3D PDB for NP0173486 (3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate)

SMILES for NP0173486 (3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate)

INCHI for NP0173486 (3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate)

Structure for NP0173486 (3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate)

3D Structure for NP0173486 (3-{[3,4-dihydroxy-5-(1-hydroxy-2-{[(2e,4z)-8-hydroxydeca-2,4-dienoyl]oxy}ethyl)oxolan-2-yl]oxy}-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2e,4e,8e,10e)-7-hydroxyhexadeca-2,4,8,10-tetraenoate)