Untitled Document-2
  Mrv0541 02231220302D          

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M  END
> <DATABASE_ID>
BMDB0005811

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1

> <INCHI_KEY>
AZXIAVOSESIQNG-SCXABSQUSA-N

> <FORMULA>
C27H32O15

> <MOLECULAR_WEIGHT>
596.534

> <EXACT_MASS>
596.174120354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
56.24164140059887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4-tetrahydronaphthalen-1-one

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.635106287999999

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.958266588271163

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.14400953756334

> <JCHEM_PKA_STRONGEST_BASIC>
-3.711459377301378

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
136.51899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eriodictyol 7-O-rutinoside

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005811

> <GENERIC_NAME>
Eriocitrin

> <SYNONYMS>
Eriocitrin; Eriodictioside; Eriodictyol 7-O-rutinoside

$$$$