Mrv0541 05061309432D
37 40 0 0 0 0 999 V2000
-3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 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
-2.8579 0.0000 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
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
0.0000 0.0000 0.0000 C 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
-2.8579 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
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
-0.7145 -1.2375 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
5 3 1 0 0 0 0
6 4 2 0 0 0 0
11 1 1 0 0 0 0
12 2 1 0 0 0 0
13 3 2 0 0 0 0
13 4 1 0 0 0 0
14 5 2 0 0 0 0
14 6 1 0 0 0 0
15 7 2 0 0 0 0
15 8 1 0 0 0 0
16 7 1 0 0 0 0
17 9 1 0 0 0 0
18 9 2 0 0 0 0
18 13 1 0 0 0 0
19 8 2 0 0 0 0
20 10 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
25 24 1 0 0 0 0
26 10 1 0 0 0 0
27 11 2 0 0 0 0
28 12 2 0 0 0 0
29 14 1 0 0 0 0
30 16 1 0 0 0 0
31 17 2 0 0 0 0
32 22 1 0 0 0 0
33 11 1 0 0 0 0
33 23 1 0 0 0 0
34 12 1 0 0 0 0
34 24 1 0 0 0 0
35 15 1 0 0 0 0
35 25 1 0 0 0 0
36 18 1 0 0 0 0
36 19 1 0 0 0 0
37 20 1 0 0 0 0
37 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016365
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OC1C(O)C(CO)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c1-11(27)33-23-22(32)20(10-26)37-25(24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3
> <INCHI_KEY>
RLRNEHZJFFGOEN-UHFFFAOYSA-N
> <FORMULA>
C25H24O12
> <MOLECULAR_WEIGHT>
516.4509
> <EXACT_MASS>
516.126776232
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
50.564715370385315
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(acetyloxy)-5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate
> <ALOGPS_LOGP>
2.03
> <JCHEM_LOGP>
1.3208718610000005
> <ALOGPS_LOGS>
-3.18
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.933510723253844
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305541252182655
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811123600775824
> <JCHEM_POLAR_SURFACE_AREA>
178.27999999999994
> <JCHEM_REFRACTIVITY>
123.36129999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.44e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-5-hydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-3-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016365
> <GENERIC_NAME>
2'',3''-Diacetylcosmosiin
$$$$