Mrv0541 05061305062D          

 33 35  0  0  0  0            999 V2000
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    0.0783   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639    1.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    0.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6354    2.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7231    0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -4.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793    1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2377    2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024254

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C(OC2C(O)COC(O)C2O)OC(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O12/c1-28-13-7-10(3-5-11(13)22)4-6-15(24)30-9-14-16(25)19(29-2)21(32-14)33-18-12(23)8-31-20(27)17(18)26/h3-7,12,14,16-23,25-27H,8-9H2,1-2H3/b6-4+

> <INCHI_KEY>
YGNHGXTZNFXTBH-GQCTYLIASA-N

> <FORMULA>
C21H28O12

> <MOLECULAR_WEIGHT>
472.4398

> <EXACT_MASS>
472.15807636

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.217816752902436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{3-hydroxy-4-methoxy-5-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-2-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.2269243453333324

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.322827870561778

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.852308272571005

> <JCHEM_PKA_STRONGEST_BASIC>
-3.533440226643899

> <JCHEM_POLAR_SURFACE_AREA>
173.59999999999997

> <JCHEM_REFRACTIVITY>
109.17469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-hydroxy-4-methoxy-5-[(2,3,5-trihydroxyoxan-4-yl)oxy]oxolan-2-yl}methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
5'-(E)-Feruloyl)-3-(2'-methylarabinosylxylose)

> <SYNONYMS>
5'-((Z)-Feruloyl) 3-(2'-methylarabinosylxylose)

$$$$