Mrv0541 02241214502D
52 57 0 0 0 0 999 V2000
3.3516 1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -2.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 -1.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7016 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1141 0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9391 0.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 -0.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4142 -1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8267 -0.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3516 0.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 0.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8267 -3.3984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4142 -2.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8267 -1.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6517 -1.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 -0.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -0.8891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1141 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7016 0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1141 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 0.5396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4142 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5892 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5892 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1766 3.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5892 4.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 3.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4142 2.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8267 1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6517 1.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3925 -1.2081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8766 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3925 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3925 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3927 1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 -1.9684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -2.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 -3.3984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -4.1121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 27 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 45 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 28 2 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 39 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
41 48 1 0 0 0 0
42 43 1 0 0 0 0
42 46 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015290
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3
> <INCHI_KEY>
FFDULTAFAQRACT-UHFFFAOYSA-N
> <FORMULA>
C34H46O18
> <MOLECULAR_WEIGHT>
742.7182
> <EXACT_MASS>
742.268414668
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
75.48300689377943
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{4-[4-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.04
> <JCHEM_LOGP>
-2.573719170666667
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.421084835003576
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898857084509492
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662076965
> <JCHEM_POLAR_SURFACE_AREA>
254.13999999999993
> <JCHEM_REFRACTIVITY>
172.31539999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(3,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015290
> <GENERIC_NAME>
Liriodendrin
$$$$