Mrv1533007131513442D
61 64 0 0 1 0 999 V2000
-7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 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
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 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
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 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
-8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2868 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1460 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4315 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7171 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1460 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3242 2.5612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
9 8 1 0 0 0 0
14 4 2 0 0 0 0
14 5 1 0 0 0 0
14 8 1 0 0 0 0
15 6 2 0 0 0 0
15 7 1 0 0 0 0
16 3 2 0 0 0 0
17 10 1 0 0 0 0
17 16 1 0 0 0 0
18 12 2 0 0 0 0
18 17 1 0 0 0 0
19 11 1 1 0 0 0
20 13 1 1 0 0 0
21 10 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 25 1 0 0 0 0
27 24 1 0 0 0 0
28 18 1 0 0 0 0
29 16 1 0 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 11 1 0 0 0 0
33 15 1 0 0 0 0
34 21 2 0 0 0 0
22 35 1 6 0 0 0
23 36 1 6 0 0 0
24 37 1 6 0 0 0
25 38 1 6 0 0 0
26 39 1 6 0 0 0
27 40 1 6 0 0 0
41 28 2 0 0 0 0
42 2 1 0 0 0 0
42 28 1 0 0 0 0
43 9 1 0 0 0 0
30 43 1 1 0 0 0
44 13 1 0 0 0 0
44 21 1 0 0 0 0
45 12 1 0 0 0 0
45 29 1 0 0 0 0
46 19 1 0 0 0 0
46 31 1 0 0 0 0
47 20 1 0 0 0 0
47 30 1 0 0 0 0
29 48 1 6 0 0 0
31 48 1 1 0 0 0
49 3 1 0 0 0 0
50 17 1 0 0 0 0
19 51 1 6 0 0 0
20 52 1 6 0 0 0
22 53 1 1 0 0 0
23 54 1 1 0 0 0
24 55 1 6 0 0 0
25 56 1 6 0 0 0
26 57 1 1 0 0 0
27 58 1 1 0 0 0
29 59 1 1 0 0 0
30 60 1 6 0 0 0
31 61 1 6 0 0 0
M END
> <DATABASE_ID>
FDB006321
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(C)=C1/[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)OC=C(C(=O)OC)C1([H])CC(=O)OC[C@@]1([H])O[C@@]([H])(OCCC2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C31H42O17/c1-3-16-17(18(28(41)42-2)12-45-29(16)48-31-27(40)24(37)22(35)19(11-32)46-31)10-21(34)44-13-20-23(36)25(38)26(39)30(47-20)43-9-8-14-4-6-15(33)7-5-14/h3-7,12,17,19-20,22-27,29-33,35-40H,8-11,13H2,1-2H3/b16-3+/t17?,19-,20-,22-,23-,24+,25+,26-,27-,29+,30-,31+/m1/s1
> <INCHI_KEY>
STKUCSFEBXPTAY-YTECAPLWSA-N
> <FORMULA>
C31H42O17
> <MOLECULAR_WEIGHT>
686.66
> <EXACT_MASS>
686.242199892
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
90
> <JCHEM_AVERAGE_POLARIZABILITY>
66.70565926303352
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2S,3E)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
> <ALOGPS_LOGP>
-0.55
> <JCHEM_LOGP>
-1.3559945683333368
> <ALOGPS_LOGS>
-2.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.914442704751
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.193796877130323
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235
> <JCHEM_POLAR_SURFACE_AREA>
260.5899999999999
> <JCHEM_REFRACTIVITY>
158.65060000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.44e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (5E,6S)-5-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy}ethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB006321
> <GENERIC_NAME>
Nuzhenide
$$$$