NP-MRD: Showing NP-Card for 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate (NP0158464)

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Record Information

Version

2.0

Created at

2022-09-02 16:03:20 UTC

Updated at

2022-09-02 16:03:21 UTC

NP-MRD ID

NP0158464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate

Description

6-({[3,4-Dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate is found in Mimusops elengi. 6-({[3,4-Dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503082D          

 50 53  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   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
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 42 50  1  0  0  0  0
M  END

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
   -9.3030    2.2111   -1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5062    1.7863    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3714    2.7196   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 25 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 17 15  1  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
 13 12  1  0
 50 42  1  0
 35 20  1  0
 32 27  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  6
  8 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 12 72  1  1
 38 95  1  1
 43 96  1  0
 45 97  1  0
 47 98  1  0
 49 99  1  0
 50100  1  0
 17 77  1  6
 18 78  1  0
 18 79  1  0
 20 80  1  1
 22 81  1  6
 23 82  1  0
 23 83  1  0
 24 84  1  0
 25 85  1  6
 28 86  1  0
 29 87  1  0
 30 88  1  0
 31 89  1  0
 32 90  1  0
 33 91  1  6
 34 92  1  0
 35 93  1  1
 36 94  1  0
 15 75  1  1
 16 76  1  0
 13 73  1  1
 14 74  1  0
M  END


  Mrv1533004241503082D          

 50 53  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   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
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 42 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCOC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC2OC(CO)C(OC3=CC=CC=C3)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O15/c1-18(2)8-7-9-19(3)12-13-45-32-28(41)27(40)25(49-35(32)50-33(44)20-14-22(37)26(39)23(38)15-20)17-46-34-30(43)29(42)31(24(16-36)48-34)47-21-10-5-4-6-11-21/h4-6,10-11,14-15,18-19,24-25,27-32,34-43H,7-9,12-13,16-17H2,1-3H3

> <INCHI_KEY>
ZFIKNYKXKUTYNO-UHFFFAOYSA-N

> <FORMULA>
C35H50O15

> <MOLECULAR_WEIGHT>
710.77

> <EXACT_MASS>
710.31497091

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.21089761351493

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.534719009999999

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.232136010449503

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.082689855871129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981731053036187

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
174.4873000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.673   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      24.006  -0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      26.674  -0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      28.007  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.341  -0.000   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      30.675  -0.770   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      29.341  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.675  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      26.674  -4.620   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      24.006  -3.080   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      20.005  -0.770   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.672  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   25   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   20   36                                                  
CONECT   36   35                                                            
CONECT   37   17   38                                                       
CONECT   38   37   12   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₃₅H₅₀O₁₅

Average Mass

710.7700 Da

Monoisotopic Mass

710.31497 Da

IUPAC Name

6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate

Traditional Name

6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCOC1C(OC(=O)C2=CC(O)=C(O)C(O)=C2)OC(COC2OC(CO)C(OC3=CC=CC=C3)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C35H50O15/c1-18(2)8-7-9-19(3)12-13-45-32-28(41)27(40)25(49-35(32)50-33(44)20-14-22(37)26(39)23(38)15-20)17-46-34-30(43)29(42)31(24(16-36)48-34)47-21-10-5-4-6-11-21/h4-6,10-11,14-15,18-19,24-25,27-32,34-43H,7-9,12-13,16-17H2,1-3H3

InChI Key

ZFIKNYKXKUTYNO-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
Mimusops elengi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Glycosyl compound
Disaccharide
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Oxane
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	2.9	ALOGPS
logP	3.53	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.08	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	174.49 m³·mol⁻¹	ChemAxon
Polarizability	73.21 Å³	ChemAxon
Number of Rings	4	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 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate (NP0158464)

MOL for NP0158464 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0158464 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0158464 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0158464 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

PDB for NP0158464 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0158464 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0158464 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0158464 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

Structure for NP0158464 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0158464 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-phenoxyoxan-2-yl]oxy}methyl)-3-[(3,7-dimethyloctyl)oxy]-4,5-dihydroxyoxan-2-yl 3,4,5-trihydroxybenzoate)