Mrv2104 06072104242D          

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   -1.6183   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5251   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    0.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3168   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5251   -2.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2396    1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6685    2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000650

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC2=CC3=C(OCO3)C(O)=C2C1=O)C1=CC(O)=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C23H20O14/c1-32-20-14(26)12-10(5-11-19(13(12)25)34-6-33-11)35-18(20)7-2-3-9(8(24)4-7)36-23-17(29)15(27)16(28)21(37-23)22(30)31/h2-5,15-17,21,23-25,27-29H,6H2,1H3,(H,30,31)/t15-,16-,17+,21-,23+/s2

> <INCHI_KEY>
CHIQYVBCRPLTQS-ABCAPQCDNA-N

> <FORMULA>
C23H20O14

> <MOLECULAR_WEIGHT>
520.399

> <EXACT_MASS>
520.085305324

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2185670613466533

> <JCHEM_AVERAGE_POLARIZABILITY>
48.26317381707932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.24813208733333353

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.565219692741776

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.972260778180193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827975281591

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
117.4112

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}phenoxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$