Mrv2104 03142315332D          

 38 40  0  0  1  0            999 V2000
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    3.0548    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    1.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7693    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6271    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1982    2.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258    2.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2317    1.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608    1.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4342    1.9693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1488    0.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002713

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2=C(O)C=CC(\C=C\C(=O)O[C@@H](CC3=CC(O)=C(O)C=C3)C(O)=O)=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O14/c25-12-4-2-11(7-14(12)27)9-16(22(32)33)36-17(28)6-3-10-1-5-13(26)15(8-10)37-24-20(31)18(29)19(30)21(38-24)23(34)35/h1-8,16,18-21,24-27,29-31H,9H2,(H,32,33)(H,34,35)/b6-3+/t16-,18-,19-,20+,21-,24+/m0/s1

> <INCHI_KEY>
FYIJRGOUQNZYMT-IYRYNMHPSA-N

> <FORMULA>
C24H24O14

> <MOLECULAR_WEIGHT>
536.442

> <EXACT_MASS>
536.116605453

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0088268832903213

> <JCHEM_AVERAGE_POLARIZABILITY>
49.59853527097762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.0563327256666666

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.424086429905066

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.821778609827067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986699708827

> <JCHEM_POLAR_SURFACE_AREA>
240.73999999999995

> <JCHEM_REFRACTIVITY>
122.96189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.56e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$