Mrv0541 05061312022D
59 65 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
-1.1092 3.1094 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
1.5666 1.8102 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
1.3117 2.5948 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
0.2076 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 8.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 4.0911 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
0.8440 6.3464 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
3.6036 -3.2762 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
4.1556 -2.6631 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
0.0792 8.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0297 3.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0989 5.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 9.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2846 2.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 5.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4382 9.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7326 2.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 4.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 8.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 2.2518 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
1.6088 3.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 7.7441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 4.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9828 9.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 4.8757 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
0.3763 10.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0916 2.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4579 6.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 9.7549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 1.2956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9678 4.4341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5001 8.1857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3736 1.6387 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
-0.8543 2.3248 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
1.3960 6.9595 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
0.3341 7.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2227 3.6495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 4.9487 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
5 3 2 0 0 0 0
6 4 2 0 0 0 0
14 3 1 0 0 0 0
14 7 2 0 0 0 0
15 4 1 0 0 0 0
15 8 2 0 0 0 0
16 11 1 0 0 0 0
17 12 1 0 0 0 0
17 16 1 0 0 0 0
18 5 1 0 0 0 0
19 6 1 0 0 0 0
20 7 1 0 0 0 0
20 18 2 0 0 0 0
21 8 1 0 0 0 0
21 19 2 0 0 0 0
22 9 1 0 0 0 0
23 10 1 0 0 0 0
24 13 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 14 1 0 0 0 0
33 16 1 0 0 0 0
34 15 1 0 0 0 0
34 17 1 0 0 0 0
35 30 1 0 0 0 0
36 31 1 0 0 0 0
37 32 1 0 0 0 0
38 35 1 0 0 0 0
39 9 1 0 0 0 0
40 10 1 0 0 0 0
41 18 1 0 0 0 0
42 25 1 0 0 0 0
43 26 1 0 0 0 0
44 27 1 0 0 0 0
45 28 1 0 0 0 0
46 29 1 0 0 0 0
47 30 1 0 0 0 0
48 31 1 0 0 0 0
49 32 1 0 0 0 0
50 1 1 0 0 0 0
50 20 1 0 0 0 0
51 2 1 0 0 0 0
51 21 1 0 0 0 0
52 12 1 0 0 0 0
52 33 1 0 0 0 0
53 11 1 0 0 0 0
53 34 1 0 0 0 0
54 13 1 0 0 0 0
54 36 1 0 0 0 0
55 19 1 0 0 0 0
55 38 1 0 0 0 0
56 22 1 0 0 0 0
56 36 1 0 0 0 0
57 23 1 0 0 0 0
57 37 1 0 0 0 0
58 24 1 0 0 0 0
58 38 1 0 0 0 0
59 35 1 0 0 0 0
59 37 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020466
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(=C1)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C38H52O21/c1-50-20-7-14(3-5-18(20)41)33-16-11-53-34(17(16)12-52-33)15-4-6-19(21(8-15)51-2)55-38-35(59-37-32(49)29(46)26(43)23(10-40)57-37)30(47)27(44)24(58-38)13-54-36-31(48)28(45)25(42)22(9-39)56-36/h3-8,16-17,22-49H,9-13H2,1-2H3
> <INCHI_KEY>
VICAQHYHEATZHF-UHFFFAOYSA-N
> <FORMULA>
C38H52O21
> <MOLECULAR_WEIGHT>
844.8069
> <EXACT_MASS>
844.300108726
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
84.5287109303541
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3,4-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.94
> <JCHEM_LOGP>
-3.531979837333333
> <ALOGPS_LOGS>
-2.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.878162888270433
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.90605702327461
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173
> <JCHEM_POLAR_SURFACE_AREA>
314.83000000000004
> <JCHEM_REFRACTIVITY>
192.07120000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.83e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,4-dihydroxy-6-{4-[4-(4-hydroxy-3-methoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020466
> <GENERIC_NAME>
(+)-Pinoresinol 4-O-[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->6)]-beta-D-glucopyranoside]
$$$$