NP-MRD: Showing NP-Card for 5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+ (NP0039910)

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Record Information

Version

2.0

Created at

2021-06-20 22:12:43 UTC

Updated at

2021-06-30 00:13:30 UTC

NP-MRD ID

NP0039910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+

Provided By

JEOL Database JEOL Logo

Description

5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+ is found in Hypericum canariense L. 5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+ was first documented in 2010 (Diaz, J. G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100123D          

 90 93  0  0  0  0            999 V2000
   -2.9361    0.8987    5.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.6202    4.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    1.1652    3.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894    1.8527    2.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661    0.7528    1.9620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3282   -0.6601    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.0959    0.9228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9717   -0.7079    1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.5450    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -1.1130    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.2837    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    0.5417   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    1.8521   -1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    2.9150   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    4.2144   -1.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    4.8020   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    6.2113   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    4.2859   -0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    2.6737    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    3.7079    1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    4.3644    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    5.3256    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    4.2270    0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    1.3672    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -1.9295    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -3.2871    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -4.0798   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -5.4670   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -6.2479   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -6.7594    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942   -7.5745   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -6.5906    1.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -6.0780    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9670   -2.9798    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6893   -3.4447   -2.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9358    1.4812   -1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2224    2.5739    0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5169    3.7633    2.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8968   -0.2848   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    2.0345   -2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    6.2093   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    6.7733   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    6.6930   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    6.0618    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    5.8516    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    4.7806    3.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.2043    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4068   -6.9425   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -7.1594    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -6.3315    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -5.9732    2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -7.5303    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -0.2200   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -3.9691   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   -4.1775   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   -2.9505   -3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    0.3398   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2912    3.1901   -3.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    1.9957   -4.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    2.0982    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0753    4.9306   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554    4.1992    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899    5.5232    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 39  2  0  0  0  0
 42 47  1  0  0  0  0
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M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -2.9361    0.8987    5.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.6202    4.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    1.1652    3.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212100123D          

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M  END
> <DATABASE_ID>
NP0039910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])C(OC(=O)C([H])([H])[H])=C1OC(=O)C([H])([H])[H])C1=C(O[C@@]2([H])O[C@@]([H])(C(=O)OC([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])C(=O)C2=C(O1)C([H])=C(OC(=O)C([H])([H])[H])C([H])=C2OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H34O20/c1-14(37)47-22-12-25(50-17(4)40)27-26(13-22)54-29(21-9-10-23(48-15(2)38)24(11-21)49-16(3)39)30(28(27)44)55-36-34(53-20(7)43)32(52-19(6)42)31(51-18(5)41)33(56-36)35(45)46-8/h9-13,31-34,36H,1-8H3/t31-,32-,33-,34+,36+/m1/s1

> <INCHI_KEY>
HMJJBUOXPRZFBT-OVKJJCBTSA-N

> <FORMULA>
C36H34O20

> <MOLECULAR_WEIGHT>
786.648

> <EXACT_MASS>
786.164343495

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
74.40136026500878

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-3-yl]oxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
0.6380147130000007

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.338872836563257

> <JCHEM_POLAR_SURFACE_AREA>
255.15999999999994

> <JCHEM_REFRACTIVITY>
177.97250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-3-yl]oxy}oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -2.9361    0.8987    5.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041    0.6202    4.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937    1.1652    3.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894    1.8527    2.9469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3661    0.7528    1.9620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3282   -0.6601    1.7243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159   -1.0959    0.9228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9717   -0.7079    1.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -1.5450    1.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -1.1130    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.2837    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7304    0.5417   -1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8824    1.8521   -1.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    2.9150   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    4.2144   -1.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942    4.8020   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    6.2113   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254    4.2859   -0.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2483    2.6737    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    3.7079    1.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2213    4.3644    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    5.3256    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9566    4.2270    0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    1.3672    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -1.9295    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0945   -3.2871    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -4.0798   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -5.4670   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -6.2479   -0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -6.7594    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942   -7.5745   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -6.5906    1.2797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8956   -6.0780    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907   -5.2713    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -5.9308    1.6297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590   -5.8313    0.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340   -6.4615    1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -5.3359   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -3.8734    0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -2.9798    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984   -3.3888    2.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323   -0.5277   -0.5078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8813   -1.5490   -1.3840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -2.4323   -1.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -3.4447   -2.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -2.3969   -1.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2849    0.6705   -0.5638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9358    1.4812   -1.7216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5877    1.2269   -2.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    2.1545   -3.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4455    0.3736   -3.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    1.5733    0.6740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2224    2.5739    0.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2248    3.6386    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    4.6324    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5169    3.7633    2.3341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3463    0.4120    6.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8874    1.9761    5.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375    0.4915    5.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    0.9632    2.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -2.1856    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.2848   -1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    2.0345   -2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177    6.2093   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788    6.7733   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    6.6930   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6707    6.0618    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    5.8516    2.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    4.7806    3.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327    1.2043    1.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217   -3.6186   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -7.9804   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -8.4070   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4068   -6.9425   -1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -7.1594    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -6.3315    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -5.9732    2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -7.5303    1.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591   -0.2200   -0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419   -3.9691   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639   -4.1775   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1520   -2.9505   -3.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277    0.3398   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6272    1.9472   -4.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    3.1901   -3.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270    1.9957   -4.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138    2.0982    0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0753    4.9306   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554    4.1992    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1899    5.5232    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 39  2  0
 42 47  1  0
 53 54  1  0
 47 52  1  0
 54 55  1  0
 52  5  1  0
 54 56  2  0
 26 25  1  0
 39 40  1  0
 40  9  1  0
  9 10  2  0
 10 25  1  0
  5  6  1  0
 48 49  1  0
 11 24  2  0
  6  7  1  0
 24 19  1  0
 49 50  1  0
 19 14  2  0
 14 13  1  0
 49 51  2  0
 13 12  2  0
 12 11  1  0
 10 11  1  0
 52 53  1  0
 14 15  1  0
 43 44  1  0
 40 41  2  0
  9  8  1  0
 47 48  1  0
 28 29  1  0
 44 45  1  0
 34 35  1  0
 42 43  1  0
 19 20  1  0
 44 46  2  0
 35 36  1  0
 36 37  1  0
  3  4  2  0
 36 38  2  0
 29 30  1  0
  3  2  1  0
 30 31  1  0
 28 33  1  0
 30 32  2  0
  7 42  1  0
 20 21  1  0
 33 34  2  0
 21 22  1  0
 34 39  1  0
 21 23  2  0
  2  1  1  0
 15 16  1  0
 26 27  1  0
 16 17  1  0
 27 28  2  0
 16 18  2  0
  5  3  1  0
  7  8  1  0
  7 61  1  6
 52 87  1  1
 47 83  1  6
 42 79  1  6
  5 60  1  1
  1 57  1  0
  1 58  1  0
  1 59  1  0
 55 88  1  0
 55 89  1  0
 55 90  1  0
 50 84  1  0
 50 85  1  0
 50 86  1  0
 45 80  1  0
 45 81  1  0
 45 82  1  0
 33 75  1  0
 27 71  1  0
 24 70  1  0
 13 63  1  0
 12 62  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 31 72  1  0
 31 73  1  0
 31 74  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 17 64  1  0
 17 65  1  0
 17 66  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.936   0.899   5.365  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.804   0.620   4.267  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.394   1.165   3.082  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.389   1.853   2.947  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.366   0.753   1.962  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.328  -0.660   1.724  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.216  -1.096   0.923  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.972  -0.708   1.522  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.916  -1.545   1.192  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.188  -1.113   0.549  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.356   0.284   0.095  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.730   0.542  -1.237  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.882   1.852  -1.702  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.658   2.915  -0.832  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.782   4.214  -1.320  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.994   4.802  -0.984  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.001   6.211  -1.497  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.925   4.286  -0.381  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.248   2.674   0.479  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.019   3.708   1.378  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.221   4.364   1.136  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.477   5.326   2.259  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.957   4.227   0.166  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.139   1.367   0.956  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.247  -1.930   0.181  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.095  -3.287   0.297  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.084  -4.080  -0.287  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.982  -5.467  -0.200  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.958  -6.248  -0.822  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.895  -6.759   0.068  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.894  -7.574  -0.698  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.926  -6.591   1.280  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.896  -6.078   0.422  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.091  -5.271   0.992  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.147  -5.931   1.630  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.359  -5.831   0.953  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.434  -6.462   1.786  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.541  -5.336  -0.153  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.017  -3.873   0.958  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.967  -2.980   1.591  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.798  -3.389   2.394  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.332  -0.528  -0.508  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.881  -1.549  -1.384  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.986  -2.432  -1.904  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.689  -3.445  -2.753  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.779  -2.397  -1.713  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.285   0.671  -0.564  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.936   1.481  -1.722  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.588   1.227  -2.885  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.096   2.155  -3.954  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.446   0.374  -3.055  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.173   1.573   0.674  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.222   2.574   0.507  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.225   3.639   1.347  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.258   4.632   0.915  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.517   3.763   2.334  0.00  0.00           O+0
HETATM   57  H   UNK     0      -3.346   0.412   6.254  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.887   1.976   5.551  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.938   0.492   5.177  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.369   0.963   2.356  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.314  -2.186   0.895  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.897  -0.285  -1.927  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.173   2.034  -2.732  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.918   6.209  -2.587  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.179   6.773  -1.048  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.943   6.693  -1.219  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.671   6.062   2.307  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.418   5.852   2.077  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.559   4.781   3.202  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.133   1.204   1.996  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.922  -3.619  -0.801  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.637  -7.980  -0.005  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.390  -8.407  -1.195  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.407  -6.942  -1.427  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.817  -7.159   0.466  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.399  -6.332   1.289  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.481  -5.973   2.763  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.237  -7.530   1.898  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.359  -0.220  -0.905  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.442  -3.969  -2.158  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.964  -4.178  -3.117  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.152  -2.950  -3.610  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.328   0.340  -0.666  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.627   1.947  -4.887  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.291   3.190  -3.664  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.027   1.996  -4.118  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.214   2.098   0.647  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.075   4.931  -0.121  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.255   4.199   1.020  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.190   5.523   1.546  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    3    1                                                       
CONECT    3    4    2    5                                                  
CONECT    4    3                                                            
CONECT    5   52    6    3   60                                             
CONECT    6    5    7                                                       
CONECT    7    6   42    8   61                                             
CONECT    8    9    7                                                       
CONECT    9   40   10    8                                                  
CONECT   10    9   25   11                                                  
CONECT   11   24   12   10                                                  
CONECT   12   13   11   62                                                  
CONECT   13   14   12   63                                                  
CONECT   14   19   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   64   65   66                                             
CONECT   18   16                                                            
CONECT   19   24   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   67   68   69                                             
CONECT   23   21                                                            
CONECT   24   11   19   70                                                  
CONECT   25   26   10                                                       
CONECT   26   39   25   27                                                  
CONECT   27   26   28   71                                                  
CONECT   28   29   33   27                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   72   73   74                                             
CONECT   32   30                                                            
CONECT   33   28   34   75                                                  
CONECT   34   35   33   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   76   77   78                                             
CONECT   38   36                                                            
CONECT   39   26   40   34                                                  
CONECT   40   39    9   41                                                  
CONECT   41   40                                                            
CONECT   42   47   43    7   79                                             
CONECT   43   44   42                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44   80   81   82                                             
CONECT   46   44                                                            
CONECT   47   42   52   48   83                                             
CONECT   48   49   47                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49   84   85   86                                             
CONECT   51   49                                                            
CONECT   52   47    5   53   87                                             
CONECT   53   54   52                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54   88   89   90                                             
CONECT   56   54                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    5                                                            
CONECT   61    7                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   27                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   42                                                            
CONECT   80   45                                                            
CONECT   81   45                                                            
CONECT   82   45                                                            
CONECT   83   47                                                            
CONECT   84   50                                                            
CONECT   85   50                                                            
CONECT   86   50                                                            
CONECT   87   52                                                            
CONECT   88   55                                                            
CONECT   89   55                                                            
CONECT   90   55                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  186    0
END

RDKit          3D

90 93  0  0  0  0  0  0  0  0999 V2000
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 17 64  1  0
 17 65  1  0
 17 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₄O₂₀

Average Mass

786.6480 Da

Monoisotopic Mass

786.16434 Da

IUPAC Name

methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxo-4H-chromen-3-yl]oxy}oxane-2-carboxylate

Traditional Name

methyl (2R,3R,4R,5S,6R)-3,4,5-tris(acetyloxy)-6-{[5,7-bis(acetyloxy)-2-[3,4-bis(acetyloxy)phenyl]-4-oxochromen-3-yl]oxy}oxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])C(OC(=O)C([H])([H])[H])=C1OC(=O)C([H])([H])[H])C1=C(O[C@@]2([H])O[C@@]([H])(C(=O)OC([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])C(=O)C2=C(O1)C([H])=C(OC(=O)C([H])([H])[H])C([H])=C2OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C36H34O20/c1-14(37)47-22-12-25(50-17(4)40)27-26(13-22)54-29(21-9-10-23(48-15(2)38)24(11-21)49-16(3)39)30(28(27)44)55-36-34(53-20(7)43)32(52-19(6)42)31(51-18(5)41)33(56-36)35(45)46-8/h9-13,31-34,36H,1-8H3/t31-,32-,33-,34+,36+/m1/s1

InChI Key

HMJJBUOXPRZFBT-OVKJJCBTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Hypericum canariense	JEOL database	Diaz, J. G., et al, Phytochem. Lett. 3, 171 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.93	ALOGPS
logP	0.64	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	255.16 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	177.97 m³·mol⁻¹	ChemAxon
Polarizability	74.4 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

Not Available

References

General References

Diaz, J. G., et al. (2010). Diaz, J. G., et al, Phytochem. Lett. 3, 171 (2010). Phytochem..

Showing NP-Card for 5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+ (NP0039910)

MOL for NP0039910 (5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+)

3D MOL for NP0039910 (5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+)

3D SDF for NP0039910 (5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+)

3D-SDF for NP0039910 (5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+)

PDB for NP0039910 (5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+)

3D PDB for NP0039910 (5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+)

SMILES for NP0039910 (5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+)

INCHI for NP0039910 (5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+)

Structure for NP0039910 (5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+)

3D Structure for NP0039910 (5,7,3',4'-tetraacetyl-3-(6-methyl-beta-D-triacetylglucopyranurorate)-quer+)