Mrv0541 05061307022D
42 46 0 0 0 0 999 V2000
3.4831 0.9826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3065 -4.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
2.9678 4.4341 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
2.7686 1.3951 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
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
2.1608 4.6056 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
1.0989 5.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 4.9487 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
0.8018 4.1641 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
3.5198 5.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7686 2.2201 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
0.8440 6.3464 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
3.8585 -4.0609 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
0.7846 -0.2549 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
0.2498 3.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 3.9926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 0.9826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 5 2 0 0 0 0
8 6 2 0 0 0 0
14 1 1 0 0 0 0
15 5 1 0 0 0 0
15 9 2 0 0 0 0
16 6 1 0 0 0 0
16 10 2 0 0 0 0
17 12 1 0 0 0 0
18 7 1 0 0 0 0
19 8 1 0 0 0 0
20 9 1 0 0 0 0
20 18 2 0 0 0 0
21 10 1 0 0 0 0
21 19 2 0 0 0 0
22 11 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 15 1 0 0 0 0
26 17 1 0 0 0 0
27 16 1 0 0 0 0
28 25 1 0 0 0 0
29 13 1 0 0 0 0
29 17 1 0 0 0 0
29 27 1 0 0 0 0
30 11 1 0 0 0 0
31 14 2 0 0 0 0
32 23 1 0 0 0 0
33 24 1 0 0 0 0
34 25 1 0 0 0 0
35 2 1 0 0 0 0
35 18 1 0 0 0 0
36 3 1 0 0 0 0
36 20 1 0 0 0 0
37 4 1 0 0 0 0
37 21 1 0 0 0 0
38 12 1 0 0 0 0
38 27 1 0 0 0 0
39 13 1 0 0 0 0
39 26 1 0 0 0 0
40 19 1 0 0 0 0
40 28 1 0 0 0 0
41 22 1 0 0 0 0
41 28 1 0 0 0 0
42 14 1 0 0 0 0
42 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011301
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(OC)C=C(C=C1)C1OCC2(OC(C)=O)C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C29H36O13/c1-14(31)42-29-13-39-26(15-5-7-18(35-2)20(9-15)36-3)17(29)12-38-27(29)16-6-8-19(21(10-16)37-4)40-28-25(34)24(33)23(32)22(11-30)41-28/h5-10,17,22-28,30,32-34H,11-13H2,1-4H3
> <INCHI_KEY>
ZKCRENDTQNGLGO-UHFFFAOYSA-N
> <FORMULA>
C29H36O13
> <MOLECULAR_WEIGHT>
592.5883
> <EXACT_MASS>
592.215591238
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
60.334719693646036
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-3a-yl acetate
> <ALOGPS_LOGP>
1.57
> <JCHEM_LOGP>
0.046702229333333026
> <ALOGPS_LOGS>
-3.23
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.196043729414267
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200014899680406
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191
> <JCHEM_POLAR_SURFACE_AREA>
171.82999999999998
> <JCHEM_REFRACTIVITY>
141.75949999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(3,4-dimethoxyphenyl)-4-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-tetrahydro-1H-furo[3,4-c]furan-3a-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011301
> <GENERIC_NAME>
8-Acetoxy-4'-methoxypinoresinol 4-glucoside
$$$$