Mrv2104 05262305392D
33 34 0 0 0 0 999 V2000
-6.0177 -13.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 -12.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 2 0 0 0 0
6 4 2 0 0 0 0
11 3 1 0 0 0 0
11 4 1 0 0 0 0
11 7 2 0 0 0 0
12 5 1 0 0 0 0
13 7 1 0 0 0 0
13 12 2 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 6 1 0 0 0 0
17 14 1 0 0 0 0
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 1 1 0 0 0 0
21 10 1 0 0 0 0
21 15 1 0 0 0 0
22 10 1 0 0 0 0
23 12 1 0 0 0 0
24 15 1 0 0 0 0
25 16 2 0 0 0 0
26 17 1 0 0 0 0
27 18 1 0 0 0 0
28 19 1 0 0 0 0
29 21 1 0 0 0 0
30 2 1 0 0 0 0
30 13 1 0 0 0 0
31 8 1 0 0 0 0
31 16 1 0 0 0 0
32 9 1 0 0 0 0
32 20 1 0 0 0 0
33 14 1 0 0 0 0
33 20 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335764
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC1=C(O)C=CC(\C=C\C(=O)OCC2OC(OCC(O)C(C)(O)CO)C(O)C(O)C2O)=C1
> <INCHI_IDENTIFIER>
InChI=1/C21H30O12/c1-21(29,10-22)15(24)9-32-20-19(28)18(27)17(26)14(33-20)8-31-16(25)6-4-11-3-5-12(23)13(7-11)30-2/h3-7,14-15,17-20,22-24,26-29H,8-10H2,1-2H3/b6-4+
> <INCHI_KEY>
BZWPYDSZGOMZNC-GQCTYLIANA-N
> <FORMULA>
C21H30O12
> <MOLECULAR_WEIGHT>
474.459
> <EXACT_MASS>
474.173726406
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
47.42225839806015
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <JCHEM_LOGP>
-1.3869538113333335
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.130812312490772
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86541644020528
> <JCHEM_PKA_STRONGEST_BASIC>
-3.104703086405507
> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999994
> <JCHEM_REFRACTIVITY>
111.54189999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[3,4,5-trihydroxy-6-(2,3,4-trihydroxy-3-methylbutoxy)oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$