Mrv2104 03222310222D          

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    2.2826    2.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6243   -2.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002837

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1=CC=C(C=C1O[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O)C1CC(=O)C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C(OS(O)(=O)=O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H30O20S/c1-8-2-3-9(4-12(8)44-27-21(34)17(30)19(32)23(46-27)25(36)37)13-7-11(29)16-14(43-13)5-10(48-49(40,41)42)6-15(16)45-28-22(35)18(31)20(33)24(47-28)26(38)39/h2-6,13,17-24,27-28,30-35H,7H2,1H3,(H,36,37)(H,38,39)(H,40,41,42)/t13?,17-,18+,19-,20+,21+,22-,23-,24+,27+,28-/m1/s1

> <INCHI_KEY>
ZEXFKMNXAMNXTA-PCXGXATFSA-N

> <FORMULA>
C28H30O20S

> <MOLECULAR_WEIGHT>
718.59

> <EXACT_MASS>
718.10511454

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9997977463368772

> <JCHEM_AVERAGE_POLARIZABILITY>
65.65737611049805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.707581506708039

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.4831072778747063

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.292837073088186

> <JCHEM_PKA_STRONGEST_BASIC>
-3.731998654408335

> <JCHEM_POLAR_SURFACE_AREA>
322.79999999999995

> <JCHEM_REFRACTIVITY>
150.34640000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$