Mrv2104 07192109512D          

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M  END
> <DATABASE_ID>
PHUB002111

> <DATABASE_NAME>
phytohub

> <SMILES>
OC1C(O)C(OC2=CC=C(C=C2)[C@@H]2CC(=O)C3=C(O2)C=CC=C3OC2OC(C(O)C(O)C2O)C(O)=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C27H28O16/c28-11-8-14(9-4-6-10(7-5-9)39-26-20(33)16(29)18(31)22(42-26)24(35)36)40-12-2-1-3-13(15(11)12)41-27-21(34)17(30)19(32)23(43-27)25(37)38/h1-7,14,16-23,26-27,29-34H,8H2,(H,35,36)(H,37,38)/t14-,16?,17?,18?,19?,20?,21?,22?,23?,26?,27?/s2

> <INCHI_KEY>
ORKRYRQSJHKQJM-LDZQIRPXNA-N

> <FORMULA>
C27H28O16

> <MOLECULAR_WEIGHT>
608.505

> <EXACT_MASS>
608.137734822

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0009224759288648759

> <JCHEM_AVERAGE_POLARIZABILITY>
57.22752401303575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-1.4069137386666652

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3909252648291828

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.738901456360863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986496737187

> <JCHEM_POLAR_SURFACE_AREA>
259.2

> <JCHEM_REFRACTIVITY>
133.33249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$