Mrv0541 05061308292D
43 47 0 0 0 0 999 V2000
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 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
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0672 -3.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7346 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 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 1.2375 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
2.8579 0.0000 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
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 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
-1.5152 -2.4705 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 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3221 -2.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 -3.5982 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
7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 -3.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0758 -2.9776 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
-2.1826 -1.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 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
12 1 1 0 0 0 0
13 2 2 0 0 0 0
13 3 1 0 0 0 0
14 4 2 0 0 0 0
14 5 1 0 0 0 0
15 6 2 0 0 0 0
15 7 1 0 0 0 0
16 6 1 0 0 0 0
17 8 1 0 0 0 0
18 8 2 0 0 0 0
18 13 1 0 0 0 0
19 7 2 0 0 0 0
20 9 1 0 0 0 0
21 16 2 0 0 0 0
21 17 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 10 1 0 0 0 0
28 11 1 0 0 0 0
28 25 1 0 0 0 0
29 10 1 0 0 0 0
30 12 2 0 0 0 0
31 14 1 0 0 0 0
32 16 1 0 0 0 0
33 17 2 0 0 0 0
34 22 1 0 0 0 0
35 23 1 0 0 0 0
36 25 1 0 0 0 0
37 28 1 0 0 0 0
38 9 1 0 0 0 0
38 12 1 0 0 0 0
39 11 1 0 0 0 0
39 27 1 0 0 0 0
40 15 1 0 0 0 0
40 26 1 0 0 0 0
41 18 1 0 0 0 0
41 19 1 0 0 0 0
42 20 1 0 0 0 0
42 26 1 0 0 0 0
43 24 1 0 0 0 0
43 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014149
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(OC2OCC(O)(CO)C2O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C28H30O15/c1-12(30)38-9-20-22(34)23(35)24(43-27-25(36)28(37,10-29)11-39-27)26(42-20)40-15-6-16(32)21-17(33)8-18(41-19(21)7-15)13-2-4-14(31)5-3-13/h2-8,20,22-27,29,31-32,34-37H,9-11H2,1H3
> <INCHI_KEY>
IJUKPRHUCJJFTO-UHFFFAOYSA-N
> <FORMULA>
C28H30O15
> <MOLECULAR_WEIGHT>
606.5288
> <EXACT_MASS>
606.15847029
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
59.383922607889545
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methyl acetate
> <ALOGPS_LOGP>
0.54
> <JCHEM_LOGP>
-0.3967526093333333
> <ALOGPS_LOGS>
-2.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.933106132252007
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305430132848578
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791405643646
> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999994
> <JCHEM_REFRACTIVITY>
140.87999999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014149
> <GENERIC_NAME>
6''-Acetylapiin
$$$$