Mrv0541 05061310192D
41 45 0 0 0 0 999 V2000
5.2175 -3.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -3.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4063 1.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2076 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5666 1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 2.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0937 -1.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0146 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 -0.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1556 -2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7966 -3.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 2.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3117 2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 3.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 -3.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1711 4.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 4.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 4.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8388 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 2.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 3.7225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2752 2.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8585 -4.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 4.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8740 5.4633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2601 5.1202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9626 -2.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 -3.7178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8543 2.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8637 3.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3237 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1092 3.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2498 3.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 5 2 0 0 0 0
12 6 1 0 0 0 0
13 7 2 0 0 0 0
13 8 1 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
15 14 1 0 0 0 0
16 5 1 0 0 0 0
17 6 2 0 0 0 0
18 7 1 0 0 0 0
19 8 2 0 0 0 0
20 9 1 0 0 0 0
21 16 2 0 0 0 0
21 17 1 0 0 0 0
22 20 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 12 1 0 0 0 0
25 14 1 0 0 0 0
26 13 1 0 0 0 0
26 15 1 0 0 0 0
27 18 2 0 0 0 0
27 19 1 0 0 0 0
28 24 1 0 0 0 0
29 9 1 0 0 0 0
30 21 1 0 0 0 0
31 22 1 0 0 0 0
32 23 1 0 0 0 0
33 24 1 0 0 0 0
34 1 1 0 0 0 0
34 16 1 0 0 0 0
35 2 1 0 0 0 0
35 17 1 0 0 0 0
36 3 1 0 0 0 0
36 18 1 0 0 0 0
37 4 1 0 0 0 0
37 19 1 0 0 0 0
38 11 1 0 0 0 0
38 25 1 0 0 0 0
39 10 1 0 0 0 0
39 26 1 0 0 0 0
40 20 1 0 0 0 0
40 28 1 0 0 0 0
41 27 1 0 0 0 0
41 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017557
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC(OC)=C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3
> <INCHI_KEY>
WEKCEGQSIIQPAQ-UHFFFAOYSA-N
> <FORMULA>
C28H36O13
> <MOLECULAR_WEIGHT>
580.5776
> <EXACT_MASS>
580.215591238
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
58.90531491623134
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.98
> <JCHEM_LOGP>
-0.3056510773333333
> <ALOGPS_LOGS>
-3.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.200381847625739
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.302448560783015
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662076965
> <JCHEM_POLAR_SURFACE_AREA>
174.98999999999995
> <JCHEM_REFRACTIVITY>
140.17099999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.63e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[4-(4-hydroxy-3,5-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017557
> <GENERIC_NAME>
(+)-7-epi-Syringaresinol 4'-glucoside
$$$$