Mrv2104 02202314042D          

 38 40  0  0  0  0            999 V2000
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    2.2628    3.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    0.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2081   -1.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673    0.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811   -1.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9865   -2.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5962    0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8818   -0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5962    1.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0252   -0.6794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002476

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OC2CC(O)(CC(OC3OC(C(O)C(O)C3O)C(O)=O)C2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C23H28O15/c1-35-11-6-9(2-4-10(11)24)3-5-14(25)36-12-7-23(34,22(32)33)8-13(15(12)26)37-21-18(29)16(27)17(28)19(38-21)20(30)31/h2-6,12-13,15-19,21,24,26-29,34H,7-8H2,1H3,(H,30,31)(H,32,33)/b5-3+

> <INCHI_KEY>
KKMJZCBCSVPNGY-HWKANZRONA-N

> <FORMULA>
C23H28O15

> <MOLECULAR_WEIGHT>
544.462

> <EXACT_MASS>
544.142820202

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0011100544984552

> <JCHEM_AVERAGE_POLARIZABILITY>
51.61930269972267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(5-carboxy-2,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.573196809666666

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5601166903288073

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8563176300697823

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865005117013996

> <JCHEM_POLAR_SURFACE_AREA>
249.96999999999997

> <JCHEM_REFRACTIVITY>
119.99769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(5-carboxy-2,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$