Mrv2104 03152308532D          

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    1.7088    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4236   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002753

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O11S/c1-28-15-5-3-12(9-13(15)20)10-17(19(23)24)29-18(22)7-4-11-2-6-16(14(21)8-11)30-31(25,26)27/h2-9,17,20-21H,10H2,1H3,(H,23,24)(H,25,26,27)/b7-4+/t17-/m0/s1

> <INCHI_KEY>
HAJPJUNIJWSZDS-PFWMLDTASA-N

> <FORMULA>
C19H18O11S

> <MOLECULAR_WEIGHT>
454.4

> <EXACT_MASS>
454.056982574

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0029165393957618

> <JCHEM_AVERAGE_POLARIZABILITY>
41.85812955859225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
3.324706990666667

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.151186578041052

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.351197350214656

> <JCHEM_PKA_STRONGEST_BASIC>
-4.428270848933078

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
105.42419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$