Mrv2104 09152312142D          

 44 48  0  0  0  0            999 V2000
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   -2.6564   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5129   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -0.1233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5127   -2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0854   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    0.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5145   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3708   -1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8000   -2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2289   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9436   -0.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2291    1.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306    1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326    1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.7692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0459   -0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071   -0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.4113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    2.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597    1.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    2.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002109

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=CC=C(C=C2)[C@@H]2CC(=O)C3=C(O2)C=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C3O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C27H28O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-6,13,16-23,26-28,30-35H,7H2,(H,36,37)(H,38,39)/t13-,16?,17?,18?,19?,20?,21?,22?,23?,26?,27?/s2

> <INCHI_KEY>
PYRDKTFOYVRZFM-ATMZYARZNA-N

> <FORMULA>
C27H28O17

> <MOLECULAR_WEIGHT>
624.504

> <EXACT_MASS>
624.132649442

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0222703415887673

> <JCHEM_AVERAGE_POLARIZABILITY>
58.053960665362936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(2S)-2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.060479060333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.337377549925285

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6079706768440207

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731998649804322

> <JCHEM_POLAR_SURFACE_AREA>
279.43

> <JCHEM_REFRACTIVITY>
135.31340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(2S)-2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$