Mrv2104 03142311052D          

 38 40  0  0  1  0            999 V2000
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    4.1264   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698   -1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5554    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2698    0.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    0.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264    0.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830   -1.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    0.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8746   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3035   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -0.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9477   -2.9181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2334   -4.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 24  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002719

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O14/c25-12-4-1-11(8-13(12)26)9-16(22(32)33)36-17(28)6-3-10-2-5-15(14(27)7-10)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>
HPDJIRRRFHPVHR-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>
-2.012275972717556

> <JCHEM_AVERAGE_POLARIZABILITY>
49.94671341481627

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(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>
2.01

> <JCHEM_LOGP>
1.0563327256666666

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3900775944482335

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7865916315444847

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731998669956291

> <JCHEM_POLAR_SURFACE_AREA>
240.73999999999995

> <JCHEM_REFRACTIVITY>
122.96189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{4-[(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

$$$$