NP-MRD: Showing NP-Card for luteolin 3',4'-di-O-beta-D-glucopyranoside (NP0030716)

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Record Information

Version

2.0

Created at

2021-06-19 21:59:44 UTC

Updated at

2021-06-29 23:58:51 UTC

NP-MRD ID

NP0030716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

luteolin 3',4'-di-O-beta-D-glucopyranoside

Provided By

JEOL Database JEOL Logo

Description

ZINC97971695 belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. luteolin 3',4'-di-O-beta-D-glucopyranoside is found in Caralluma negevensis and Listera ovata. luteolin 3',4'-di-O-beta-D-glucopyranoside was first documented in 2003 (Bader, A., et al.). Based on a literature review very few articles have been published on ZINC97971695.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123593D          

 73 77  0  0  0  0            999 V2000
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    1.0379    0.0087   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0
 36 35  1  0
 41 42  1  0
 43  2  1  0
 13 14  1  0
  2  3  1  0
 26 27  1  0
 25 26  1  0
 23 22  1  0
 12 13  1  0
 10  9  1  0
 19 20  1  0
 20 57  1  0
 23 58  1  6
 28 63  1  1
 30 65  1  6
 31 66  1  0
 32 67  1  1
 33 68  1  0
 26 60  1  0
 26 61  1  0
 25 59  1  6
 29 64  1  0
 40 72  1  0
 37 70  1  0
  3 44  1  0
 34 69  1  0
  7 46  1  0
  6 45  1  0
 39 71  1  0
 10 47  1  6
 15 52  1  1
 17 54  1  6
 18 55  1  0
 19 56  1  1
 13 49  1  0
 13 50  1  0
 12 48  1  6
 16 53  1  0
 42 73  1  0
 14 51  1  0
 27 62  1  0
M  END


  Mrv1652306192123593D          

 73 77  0  0  0  0            999 V2000
    1.1552   -6.9685    0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -6.0833   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -4.6971   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -3.7747   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -2.3641   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -1.3354   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    0.0087   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.3402   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    1.6429   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    2.3241   -1.7932 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4198    2.9679   -2.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    3.6745   -3.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5552    4.2220   -3.9932 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4565    4.7610   -5.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    4.8088   -3.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0505    5.5235   -4.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    4.2200   -2.7543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0211    5.2923   -2.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647    3.3759   -1.5039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1176    2.7816   -1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -0.6727   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -0.3874    0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    0.0626    1.8162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6357   -1.0774    2.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600   -0.7032    4.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0759   -1.9910    4.8163 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0113   -2.6864    4.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5515    0.0609    4.6222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2851    0.4876    5.9569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    1.2816    3.7480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0490    1.9346    4.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    0.9088    2.2713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1222    2.1176    1.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -2.0152   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -4.0354   -2.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -5.3176   -2.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -5.5471   -4.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -6.8298   -4.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -7.0111   -5.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -7.8881   -3.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -7.6526   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -8.7273   -1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -6.3677   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -4.4915    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -1.5726   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.7834   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    1.6119   -2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9371    4.9981   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    3.4236   -4.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    5.2980   -5.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    5.5350   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    6.0660   -4.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994    3.6227   -3.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    4.8663   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    4.0249   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    2.3418   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    0.6763    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.0906    4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -1.7855    5.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -2.6623    4.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -2.7016    3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -0.5831    4.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0574    2.0299    3.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    1.3029    4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    0.3486    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    2.6970    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -2.7778    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -4.7347   -4.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -7.9453   -5.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -8.8909   -3.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -8.4205   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4 35  1  0  0  0  0
  4  5  1  0  0  0  0
 28 29  1  0  0  0  0
  5 34  2  0  0  0  0
 23 32  1  0  0  0  0
 34 21  1  0  0  0  0
 43 41  2  0  0  0  0
 21  8  2  0  0  0  0
 32 30  1  0  0  0  0
  8  7  1  0  0  0  0
 41 40  1  0  0  0  0
  7  6  2  0  0  0  0
  6  5  1  0  0  0  0
 30 28  1  0  0  0  0
 38 39  1  0  0  0  0
 40 38  2  0  0  0  0
  2  1  2  0  0  0  0
 28 25  1  0  0  0  0
  8  9  1  0  0  0  0
 21 22  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  2  0  0  0  0
 36 43  1  0  0  0  0
 25 24  1  0  0  0  0
 24 23  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 10 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 12  1  0  0  0  0
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 11 10  1  0  0  0  0
 17 18  1  0  0  0  0
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 36 35  1  0  0  0  0
 41 42  1  0  0  0  0
 43  2  1  0  0  0  0
 13 14  1  0  0  0  0
  2  3  1  0  0  0  0
 26 27  1  0  0  0  0
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 23 22  1  0  0  0  0
 12 13  1  0  0  0  0
 10  9  1  0  0  0  0
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 33 68  1  0  0  0  0
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 25 59  1  6  0  0  0
 29 64  1  0  0  0  0
 40 72  1  0  0  0  0
 37 70  1  0  0  0  0
  3 44  1  0  0  0  0
 34 69  1  0  0  0  0
  7 46  1  0  0  0  0
  6 45  1  0  0  0  0
 39 71  1  0  0  0  0
 10 47  1  6  0  0  0
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 16 53  1  0  0  0  0
 42 73  1  0  0  0  0
 14 51  1  0  0  0  0
 27 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C([H])=C(OC2=C1[H])C1=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)40-13-2-1-9(14-6-12(32)19-11(31)4-10(30)5-16(19)39-14)3-15(13)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1

> <INCHI_KEY>
XKAYFELZCPZDEK-IPOZFMEPSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
59.688124751530566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-5,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-2.1330123746666674

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.180331463228374

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.577741770657582

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395365879594

> <JCHEM_POLAR_SURFACE_AREA>
265.52

> <JCHEM_REFRACTIVITY>
139.1836

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-5,7-dihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 77  0  0  0  0  0  0  0  0999 V2000
    1.1552   -6.9685    0.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   -6.0833   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -4.6971   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9557   -3.7747   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822   -2.3641   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -1.3354   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    0.0087   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269    0.3402   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013    1.6429   -0.5547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719    2.3241   -1.7932 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4198    2.9679   -2.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    3.6745   -3.4939 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5552    4.2220   -3.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    4.7610   -5.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    4.8088   -3.2797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0505    5.5235   -4.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    4.2200   -2.7543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0211    5.2923   -2.4633 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1176    2.7816   -1.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -0.6727   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -0.3874    0.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7900    0.0626    1.8162 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3600   -0.7032    4.0371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0759   -1.9910    4.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -2.6864    4.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1222    2.1176    1.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793   -2.0152   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -4.0354   -2.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -5.3176   -2.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -5.5471   -4.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -6.8298   -4.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -7.0111   -5.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -7.8881   -3.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -7.6526   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -8.7273   -1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -6.3677   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -4.4915    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -1.5726   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871    0.7834   -1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    1.6119   -2.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9371    4.9981   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    3.4236   -4.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350    5.2980   -5.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7653    4.8663   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    4.0249   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    2.3418   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    0.6763    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.0906    4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -1.7855    5.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -2.6623    4.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -2.7016    3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -0.5831    4.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    1.1934    6.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    2.0299    3.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    1.3029    4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2433   -2.7778    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3847   -7.9453   -5.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -8.8909   -3.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -8.4205   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4 35  1  0
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 27 62  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  O   UNK     0       1.155  -6.968   0.205  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.244  -6.083  -0.639  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.851  -4.697  -0.348  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.956  -3.775  -1.316  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.582  -2.364  -1.091  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.385  -1.335  -1.612  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.038   0.009  -1.438  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.127   0.340  -0.751  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.501   1.643  -0.555  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.772   2.324  -1.793  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.420   2.968  -2.266  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.211   3.675  -3.494  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.555   4.222  -3.993  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.456   4.761  -5.307  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.802   4.809  -3.280  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.050   5.524  -4.495  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.110   4.220  -2.754  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.021   5.292  -2.463  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.865   3.376  -1.504  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.118   2.782  -1.132  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.910  -0.673  -0.194  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.069  -0.387   0.478  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.790   0.063   1.816  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.636  -1.077   2.675  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.360  -0.703   4.037  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.076  -1.991   4.816  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.011  -2.686   4.201  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.551   0.061   4.622  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.285   0.488   5.957  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.851   1.282   3.748  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.049   1.935   4.207  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.997   0.909   2.271  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.122   2.118   1.499  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.579  -2.015  -0.387  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.435  -4.035  -2.591  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.815  -5.318  -2.900  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.287  -5.547  -4.192  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.686  -6.830  -4.558  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.141  -7.011  -5.830  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.622  -7.888  -3.655  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.150  -7.653  -2.366  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.107  -8.727  -1.519  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.746  -6.368  -1.988  0.00  0.00           C+0
HETATM   44  H   UNK     0       0.499  -4.492   0.655  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.297  -1.573  -2.158  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.687   0.783  -1.838  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.142   1.612  -2.546  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.168   2.980  -4.257  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.937   4.998  -3.321  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.305   3.424  -4.010  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.635   5.298  -5.334  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.415   5.535  -2.554  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.847   6.066  -4.310  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.599   3.623  -3.534  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.765   4.866  -1.990  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.565   4.025  -0.672  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.967   2.342  -0.263  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.879   0.676   1.849  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.449  -0.091   4.053  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.807  -1.786   5.856  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.941  -2.662   4.799  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.194  -2.702   3.247  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.439  -0.583   4.658  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.928   1.193   6.167  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.057   2.030   3.867  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.790   1.303   4.146  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.927   0.349   2.117  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.729   2.697   2.006  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.243  -2.778   0.013  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.343  -4.735  -4.911  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.385  -7.945  -5.947  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.931  -8.891  -3.933  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.759  -8.421  -0.651  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1   43    3                                                  
CONECT    3    4    2   44                                                  
CONECT    4    3   35    5                                                  
CONECT    5    4   34    6                                                  
CONECT    6    7    5   45                                                  
CONECT    7    8    6   46                                                  
CONECT    8   21    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10   19   11    9   47                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   48                                             
CONECT   13   14   12   49   50                                             
CONECT   14   13   51                                                       
CONECT   15   17   12   16   52                                             
CONECT   16   15   53                                                       
CONECT   17   19   15   18   54                                             
CONECT   18   17   55                                                       
CONECT   19   10   17   20   56                                             
CONECT   20   19   57                                                       
CONECT   21   34    8   22                                                  
CONECT   22   21   23                                                       
CONECT   23   32   24   22   58                                             
CONECT   24   25   23                                                       
CONECT   25   28   24   26   59                                             
CONECT   26   27   25   60   61                                             
CONECT   27   26   62                                                       
CONECT   28   29   30   25   63                                             
CONECT   29   28   64                                                       
CONECT   30   32   28   31   65                                             
CONECT   31   30   66                                                       
CONECT   32   23   30   33   67                                             
CONECT   33   32   68                                                       
CONECT   34    5   21   69                                                  
CONECT   35    4   36                                                       
CONECT   36   37   43   35                                                  
CONECT   37   38   36   70                                                  
CONECT   38   39   40   37                                                  
CONECT   39   38   71                                                       
CONECT   40   41   38   72                                                  
CONECT   41   43   40   42                                                  
CONECT   42   41   73                                                       
CONECT   43   41   36    2                                                  
CONECT   44    3                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   23                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   31                                                            
CONECT   67   32                                                            
CONECT   68   33                                                            
CONECT   69   34                                                            
CONECT   70   37                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   42                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

RDKit          3D

73 77  0  0  0  0  0  0  0  0999 V2000
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    1.3849   -1.3354   -1.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    0.0087   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4198    2.9679   -2.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5552    4.2220   -3.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    4.7610   -5.3069 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0113   -2.6864    4.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4345   -4.0354   -2.5914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -5.3176   -2.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -5.5471   -4.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -6.8298   -4.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -7.0111   -5.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -7.8881   -3.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -7.6526   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069   -8.7273   -1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -6.3677   -1.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -4.4915    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9672    2.3418   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791    0.6763    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.0906    4.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065   -1.7855    5.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -2.6623    4.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -2.7016    3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -0.5831    4.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    1.1934    6.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    2.0299    3.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897    1.3029    4.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    0.3486    2.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7286    2.6970    2.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433   -2.7778    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -4.7347   -4.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -7.9453   -5.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312   -8.8909   -3.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -8.4205   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  4 35  1  0
  4  5  1  0
 28 29  1  0
  5 34  2  0
 23 32  1  0
 34 21  1  0
 43 41  2  0
 21  8  2  0
 32 30  1  0
  8  7  1  0
 41 40  1  0
  7  6  2  0
  6  5  1  0
 30 28  1  0
 38 39  1  0
 40 38  2  0
  2  1  2  0
 28 25  1  0
  8  9  1  0
 21 22  1  0
 38 37  1  0
 37 36  2  0
 36 43  1  0
 25 24  1  0
 24 23  1  0
 30 31  1  0
 32 33  1  0
 10 19  1  0
 19 17  1  0
 17 15  1  0
 15 12  1  0
 12 11  1  0
 11 10  1  0
 17 18  1  0
 15 16  1  0
 36 35  1  0
 41 42  1  0
 43  2  1  0
 13 14  1  0
  2  3  1  0
 26 27  1  0
 25 26  1  0
 23 22  1  0
 12 13  1  0
 10  9  1  0
 19 20  1  0
 20 57  1  0
 23 58  1  6
 28 63  1  1
 30 65  1  6
 31 66  1  0
 32 67  1  1
 33 68  1  0
 26 60  1  0
 26 61  1  0
 25 59  1  6
 29 64  1  0
 40 72  1  0
 37 70  1  0
  3 44  1  0
 34 69  1  0
  7 46  1  0
  6 45  1  0
 39 71  1  0
 10 47  1  6
 15 52  1  1
 17 54  1  6
 18 55  1  0
 19 56  1  1
 13 49  1  0
 13 50  1  0
 12 48  1  6
 16 53  1  0
 42 73  1  0
 14 51  1  0
 27 62  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₆

Average Mass

610.5210 Da

Monoisotopic Mass

610.15338 Da

IUPAC Name

2-[3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-5,7-dihydroxy-4H-chromen-4-one

Traditional Name

2-[3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phenyl]-5,7-dihydroxychromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C([H])=C(OC2=C1[H])C1=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)40-13-2-1-9(14-6-12(32)19-11(31)4-10(30)5-16(19)39-14)3-15(13)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17-,18-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1

InChI Key

XKAYFELZCPZDEK-IPOZFMEPSA-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
Caralluma negevensis	JEOL database	Bader, A., et al., Phytochemistry 62, 1277 (2003)
Listera ovata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-3p-o-glycoside
Flavonoid-4p-o-glycoside
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.73	ALOGPS
logP	-2.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.58	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	265.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	139.18 m³·mol⁻¹	ChemAxon
Polarizability	59.69 Å³	ChemAxon
Number of Rings	5	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

10190914

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21579130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bader, A., et al. (2003). Bader, A., et al., Phytochemistry 62, 1277 (2003) . Phytochem..

Showing NP-Card for luteolin 3',4'-di-O-beta-D-glucopyranoside (NP0030716)

MOL for NP0030716 (luteolin 3',4'-di-O-beta-D-glucopyranoside)

3D MOL for NP0030716 (luteolin 3',4'-di-O-beta-D-glucopyranoside)

3D SDF for NP0030716 (luteolin 3',4'-di-O-beta-D-glucopyranoside)

3D-SDF for NP0030716 (luteolin 3',4'-di-O-beta-D-glucopyranoside)

PDB for NP0030716 (luteolin 3',4'-di-O-beta-D-glucopyranoside)

3D PDB for NP0030716 (luteolin 3',4'-di-O-beta-D-glucopyranoside)

SMILES for NP0030716 (luteolin 3',4'-di-O-beta-D-glucopyranoside)

INCHI for NP0030716 (luteolin 3',4'-di-O-beta-D-glucopyranoside)

Structure for NP0030716 (luteolin 3',4'-di-O-beta-D-glucopyranoside)

3D Structure for NP0030716 (luteolin 3',4'-di-O-beta-D-glucopyranoside)