Mrv0541 05061306422D
49 56 0 0 0 0 999 V2000
-2.2610 -0.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 -0.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1301 -2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3121 -2.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 -1.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1267 -0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 -0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 -0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 -0.1051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6319 -2.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6635 2.3061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 1.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 0.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 0.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0126 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2590 1.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 1.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 2.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7516 2.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9979 3.6346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 -3.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 -2.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 -1.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6291 -2.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4390 -2.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0392 -3.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1088 -0.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 -1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 -1.6708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0640 1.4528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3103 2.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1153 2.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 1.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4791 1.9939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 2.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5305 2.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 3.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 3.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 0.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8066 1.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 -0.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 -0.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3673 -1.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5733 -1.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9823 -1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 -1.9431 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
4 11 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
10 41 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
22 23 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
37 40 1 0 0 0 0
39 40 2 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
43 44 2 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
46 49 1 0 0 0 0
47 48 2 0 0 0 0
M END
> <DATABASE_ID>
FDB010765
> <DATABASE_NAME>
foodb
> <SMILES>
OC1CC2=C(OC1C1=CC=C(O)C=C1)C1=C(OC3(OC4=C(C1C3OC(=O)C1=CC=C(O)C=C1)C(O)=CC(O)=C4)C1=CC=C(O)C=C1)C=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C37H28O12/c38-20-7-1-17(2-8-20)33-27(44)15-24-25(42)16-29-31(34(24)46-33)32-30-26(43)13-23(41)14-28(30)48-37(49-29,19-5-11-22(40)12-6-19)35(32)47-36(45)18-3-9-21(39)10-4-18/h1-14,16,27,32-33,35,38-44H,15H2
> <INCHI_KEY>
DQRKXIHYAURKFL-UHFFFAOYSA-N
> <FORMULA>
C37H28O12
> <MOLECULAR_WEIGHT>
664.611
> <EXACT_MASS>
664.15807636
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
66.46827972204554
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-21-yl 4-hydroxybenzoate
> <ALOGPS_LOGP>
4.35
> <JCHEM_LOGP>
6.389397266999999
> <ALOGPS_LOGS>
-4.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.818779778839916
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.278911737425268
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2886670548738532
> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997
> <JCHEM_REFRACTIVITY>
172.03739999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.28e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaen-21-yl 4-hydroxybenzoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB010765
> <GENERIC_NAME>
ent-Epiafzelechin(2a->7,4a->8)epiafzelechin 3-(4-hydroxybenzoic acid)
$$$$