Mrv0541 02241209532D
53 60 0 0 0 0 999 V2000
0.7907 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 -1.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 0.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 -1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 -2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 -2.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 -2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 -2.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 -2.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 -2.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 -3.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 -3.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6393 -3.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 -3.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9316 -1.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 1.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 1.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1561 1.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1561 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9811 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 1.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 1.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 0.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 2.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9171 3.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 3.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3204 3.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 3.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3204 2.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3204 0.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7449 -1.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 0.3486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7329 4.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5579 3.2059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7830 -3.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3544 -4.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 2.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8367 1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 2.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 3.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 3.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 2.8017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 1.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2172 2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 3.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 4.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 4.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
1 29 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
3 4 2 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
5 6 2 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 42 1 0 0 0 0
19 27 1 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
22 23 2 0 0 0 0
22 29 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 25 2 0 0 0 0
25 38 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 36 1 0 0 0 0
30 31 2 0 0 0 0
30 35 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 39 1 0 0 0 0
34 35 2 0 0 0 0
34 40 1 0 0 0 0
36 43 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
44 49 1 0 0 0 0
45 46 1 0 0 0 0
45 50 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
47 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019520
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2C3C4=C(O)C=C(O)C=C4OC2(OC2=CC(O)=C4CC(O)C(OC4=C32)C2=CC=C(O)C(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C36H34O17/c37-11-25-29(46)30(47)31(48)35(49-25)51-34-28-26-21(44)7-14(38)8-23(26)52-36(34,13-2-4-17(40)20(43)6-13)53-24-10-18(41)15-9-22(45)32(50-33(15)27(24)28)12-1-3-16(39)19(42)5-12/h1-8,10,22,25,28-32,34-35,37-48H,9,11H2
> <INCHI_KEY>
JUIIUJBWZYKSEP-UHFFFAOYSA-N
> <FORMULA>
C36H34O17
> <MOLECULAR_WEIGHT>
738.645
> <EXACT_MASS>
738.179599662
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
71.05232007329279
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-21-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19-tetrol
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
1.819696451
> <ALOGPS_LOGS>
-3.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.104094746178864
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.662652725538374
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947737823953653
> <JCHEM_POLAR_SURFACE_AREA>
288.90999999999997
> <JCHEM_REFRACTIVITY>
176.6096000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.17e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,13-bis(3,4-dihydroxyphenyl)-21-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19-tetrol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019520
> <GENERIC_NAME>
Proanthocyanidin A5' 3-galactoside
$$$$