Mrv2104 03152308222D          

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    1.6950   -1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002743

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O11S/c1-28-15-7-4-13(10-17(15)31-32(25,26)27)11-18(20(23)24)30-19(22)8-5-12-3-6-14(21)16(9-12)29-2/h3-10,18,21H,11H2,1-2H3,(H,23,24)(H,25,26,27)/b8-5+/t18-/m0/s1

> <INCHI_KEY>
WAWNWUBURNQKAE-MOTZXUDYSA-N

> <FORMULA>
C20H20O11S

> <MOLECULAR_WEIGHT>
468.43

> <EXACT_MASS>
468.072632638

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0012748737818296

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72132880681923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
2.820601046666666

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8980467693639382

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2063671230815114

> <JCHEM_PKA_STRONGEST_BASIC>
-4.602794922630727

> <JCHEM_POLAR_SURFACE_AREA>
165.89

> <JCHEM_REFRACTIVITY>
109.9065

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-[4-methoxy-3-(sulfooxy)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$