Mrv0541 05061308302D          

 35 37  0  0  0  0            999 V2000
    3.6833   11.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862   10.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   12.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    9.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243   11.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7484    1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    4.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1313   10.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   12.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   11.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    6.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    6.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    5.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    3.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429    5.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    1.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    4.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   13.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   11.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8961    8.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781    7.5958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    1.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    6.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    4.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0979    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    8.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4949    5.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784    3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978    4.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 18  1  0  0  0  0
 21  8  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 23  8  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26 14  2  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32  7  1  0  0  0  0
 32 14  1  0  0  0  0
 33 13  1  0  0  0  0
 33 20  1  0  0  0  0
 34 12  1  0  0  0  0
 34 21  1  0  0  0  0
 35 20  1  0  0  0  0
 35 21  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029386

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(CO)(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O14/c22-6-12-16(28)19(31)21(8-23,34-12)35-20-18(30)17(29)15(27)13(33-20)7-32-14(26)4-2-9-1-3-10(24)11(25)5-9/h1-5,12-13,15-20,22-25,27-31H,6-8H2/b4-2+

> <INCHI_KEY>
UZUDNVXQOKQTDO-DUXPYHPUSA-N

> <FORMULA>
C21H28O14

> <MOLECULAR_WEIGHT>
504.4386

> <EXACT_MASS>
504.147905604

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
47.85092988856659

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-2.102074889

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.775361205534262

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207628137551078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4558260660598448

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
112.30359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Caffeoylsucrose

$$$$