Mrv0541 05061311232D
51 56 0 0 0 0 999 V2000
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -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
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8590 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 -3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7550 -2.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3070 -3.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6660 -2.7233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9265 -1.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9744 -3.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0875 -3.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
11 1 1 0 0 0 0
12 2 2 0 0 0 0
12 3 1 0 0 0 0
13 4 2 0 0 0 0
13 5 1 0 0 0 0
14 6 2 0 0 0 0
14 7 1 0 0 0 0
15 6 1 0 0 0 0
16 7 2 0 0 0 0
17 8 1 0 0 0 0
18 15 2 0 0 0 0
18 16 1 0 0 0 0
19 11 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 22 1 0 0 0 0
25 12 1 0 0 0 0
26 21 1 0 0 0 0
26 25 2 0 0 0 0
27 23 1 0 0 0 0
29 24 1 0 0 0 0
30 27 1 0 0 0 0
31 28 1 0 0 0 0
32 9 1 0 0 0 0
32 10 1 0 0 0 0
32 28 1 0 0 0 0
33 9 1 0 0 0 0
34 13 1 0 0 0 0
35 14 1 0 0 0 0
36 15 1 0 0 0 0
37 19 1 0 0 0 0
38 20 1 0 0 0 0
39 21 2 0 0 0 0
40 22 1 0 0 0 0
41 23 1 0 0 0 0
42 24 1 0 0 0 0
43 28 1 0 0 0 0
44 32 1 0 0 0 0
45 8 1 0 0 0 0
45 29 1 0 0 0 0
46 10 1 0 0 0 0
46 31 1 0 0 0 0
47 11 1 0 0 0 0
47 29 1 0 0 0 0
48 16 1 0 0 0 0
48 25 1 0 0 0 0
49 17 1 0 0 0 0
49 30 1 0 0 0 0
50 26 1 0 0 0 0
50 30 1 0 0 0 0
51 27 1 0 0 0 0
51 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019407
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C32H38O19/c1-11-19(37)22(40)24(42)29(47-11)45-8-17-20(38)23(41)27(51-31-28(43)32(44,9-33)10-46-31)30(49-17)50-26-21(39)18-15(36)6-14(35)7-16(18)48-25(26)12-2-4-13(34)5-3-12/h2-7,11,17,19-20,22-24,27-31,33-38,40-44H,8-10H2,1H3
> <INCHI_KEY>
PXDYLXHBUIPSMK-UHFFFAOYSA-N
> <FORMULA>
C32H38O19
> <MOLECULAR_WEIGHT>
726.6327
> <EXACT_MASS>
726.200729034
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
69.47898164208988
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.43
> <JCHEM_LOGP>
-1.8416947133333326
> <ALOGPS_LOGS>
-2.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.44004323214098
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433887457260912
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6764969324490426
> <JCHEM_POLAR_SURFACE_AREA>
304.21000000000004
> <JCHEM_REFRACTIVITY>
164.8344000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.77e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019407
> <GENERIC_NAME>
Kaempferol 3-(2G-apiosylrobinobioside)
$$$$