Mrv2104 03142315512D          

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    4.0932   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -1.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366    0.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2351   -0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    0.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3371   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9042   -1.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002734

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c1-36-15-6-4-13(9-14(15)27)11-18(24(32)33)38-19(28)8-5-12-3-7-16(37-2)17(10-12)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>
VDBIVKCIKJLXPO-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>
-2.0010374493224155

> <JCHEM_AVERAGE_POLARIZABILITY>
54.05154144361843

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.3481208376666673

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.493950753776212

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.891265873853776

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827977923865

> <JCHEM_POLAR_SURFACE_AREA>
218.73999999999998

> <JCHEM_REFRACTIVITY>
131.92649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{5-[(1E)-3-[(1S)-1-carboxy-2-(3-hydroxy-4-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$