Mrv2104 03142315492D          

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    5.0978    5.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122    4.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002733

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=C(\C=C\C(=O)O[C@@H](CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c1-36-15-6-3-12(9-14(15)27)5-8-19(28)38-18(24(32)33)11-13-4-7-16(17(10-13)37-2)39-26-22(31)20(29)21(30)23(40-26)25(34)35/h3-10,18,20-23,26-27,29-31H,11H2,1-2H3,(H,32,33)(H,34,35)/b8-5+/t18-,20-,21-,22+,23-,26+/m0/s1

> <INCHI_KEY>
MSWNCSUFRRCKKO-WFTSJXPJSA-N

> <FORMULA>
C26H28O14

> <MOLECULAR_WEIGHT>
564.496

> <EXACT_MASS>
564.147905582

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.001308907220947

> <JCHEM_AVERAGE_POLARIZABILITY>
53.634308666768064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.3481208376666673

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4246501906101674

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8207542471022387

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279760573377

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999995

> <JCHEM_REFRACTIVITY>
131.92649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(2S)-2-carboxy-2-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}ethyl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$