Mrv0541 05061305532D          

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   -1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM025234

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O10/c22-10-16-18(27)19(28)20(21(30-16)29-13-5-3-12(23)4-6-13)31-17(26)8-2-11-1-7-14(24)15(25)9-11/h1-9,16,18-25,27-28H,10H2/b8-2+

> <INCHI_KEY>
SAHZOJQMDIDFST-KRXBUXKQSA-N

> <FORMULA>
C21H22O10

> <MOLECULAR_WEIGHT>
434.3934

> <EXACT_MASS>
434.121296924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.863376080820004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.5248071539999999

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.915477297208302

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.113847919167958

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109299141361

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
105.69369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-O-Caffeoylarbutin

> <CAS>
230955-36-9

$$$$