Mrv0541 02241215232D
53 58 0 0 0 0 999 V2000
-1.4294 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5729 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5729 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 43 1 0 0 0 0
2 3 2 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 18 2 0 0 0 0
6 7 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 19 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
23 33 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 39 2 0 0 0 0
37 38 2 0 0 0 0
38 41 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
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 52 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 50 1 0 0 0 0
48 49 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016537
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2C2OC(CO)C(O)C(O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C36H36O17/c37-13-23-29(45)31(47)35(53-25(43)10-3-15-1-6-17(39)7-2-15)34(50-23)27-22(51-36-32(48)30(46)28(44)24(14-38)52-36)12-20(42)26-19(41)11-21(49-33(26)27)16-4-8-18(40)9-5-16/h1-12,23-24,28-32,34-40,42,44-48H,13-14H2/b10-3+
> <INCHI_KEY>
PXNSTKATGVBLJY-XCVCLJGOSA-N
> <FORMULA>
C36H36O17
> <MOLECULAR_WEIGHT>
740.6608
> <EXACT_MASS>
740.195249726
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
71.60369502453321
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
1.04
> <JCHEM_LOGP>
0.4116255316666653
> <ALOGPS_LOGS>
-3.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.820127516571121
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.237219520955303
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6454555361202585
> <JCHEM_POLAR_SURFACE_AREA>
282.59
> <JCHEM_REFRACTIVITY>
179.72519999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-8-yl]-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016537
> <GENERIC_NAME>
Vitexin 7-glucoside 2''-p-coumarate
$$$$