Mrv0541 02241209512D
53 59 0 0 0 0 999 V2000
4.8415 -1.0880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 -1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1271 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8415 0.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 -0.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 0.1495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1598 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 -1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6947 -1.1742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 -0.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7321 -1.0880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7321 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 -2.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9836 -1.9130 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2692 -2.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 -1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2692 -0.6755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9836 -1.0880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4126 1.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 1.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9836 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2692 1.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2692 2.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9836 3.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 2.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4126 3.0370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 -3.1505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1598 -2.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 0.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5547 1.3870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1598 1.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 1.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3032 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3032 0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7321 0.5620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7321 1.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 1.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4466 0.1495 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4466 -0.6755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1611 -1.0880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2692 0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 -2.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1611 0.5620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 1 0 0 0
12 37 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 6 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 32 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 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
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 47 1 0 0 0 0
43 44 1 6 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
45 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 1 0 0 0
38 29 1 6 0 0 0
25 4 1 6 0 0 0
37 51 1 6 0 0 0
20 52 1 6 0 0 0
48 53 1 6 0 0 0
M END
> <DATABASE_ID>
FDB016447
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C2O[C@@H]([C@H](O)[C@H](C2=C1O)C1=C(O)C=C(O)C2=C1O[C@@H]([C@H](O)C2)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c37-10-23-28(46)31(49)32(50)36(52-23)25-20(44)9-22-26(29(25)47)27(30(48)34(51-22)12-2-4-15(39)18(42)6-12)24-19(43)8-16(40)13-7-21(45)33(53-35(13)24)11-1-3-14(38)17(41)5-11/h1-6,8-9,21,23,27-28,30-34,36-50H,7,10H2/t21-,23-,27+,28-,30-,31+,32-,33-,34-,36?/m1/s1
> <INCHI_KEY>
VRCSTDIDMJHJBX-XXXODXNESA-N
> <FORMULA>
C36H36O17
> <MOLECULAR_WEIGHT>
740.6608
> <EXACT_MASS>
740.195249726
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
72.9531514605587
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <ALOGPS_LOGP>
1.23
> <JCHEM_LOGP>
0.3584241086666672
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.996197083740451
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.535425424914608
> <JCHEM_PKA_STRONGEST_BASIC>
-5.176584882547851
> <JCHEM_POLAR_SURFACE_AREA>
310.90999999999997
> <JCHEM_REFRACTIVITY>
179.62630000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016447
> <GENERIC_NAME>
Procyanidin B2 6-C-glucoside
$$$$