Mrv0541 05061309432D
43 47 0 0 0 0 999 V2000
-5.7158 0.0000 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
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
-6.4302 -0.4125 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
-5.0013 -1.2375 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
-5.0013 -0.4125 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
-6.4302 -1.2375 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
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 0.0000 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
-0.7145 -0.4125 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
0.0000 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
7.1447 -1.6500 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
-5.7158 -2.4750 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
-2.8579 0.8250 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
-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
-2.1434 -0.4125 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
7 1 2 0 0 0 0
8 2 2 0 0 0 0
14 1 1 0 0 0 0
14 2 1 0 0 0 0
14 9 2 0 0 0 0
15 3 2 0 0 0 0
15 4 1 0 0 0 0
16 5 2 0 0 0 0
16 6 1 0 0 0 0
17 10 2 0 0 0 0
17 11 1 0 0 0 0
18 7 1 0 0 0 0
19 9 1 0 0 0 0
19 18 2 0 0 0 0
20 10 1 0 0 0 0
21 12 1 0 0 0 0
22 12 2 0 0 0 0
22 15 1 0 0 0 0
23 11 2 0 0 0 0
24 13 1 0 0 0 0
25 8 1 0 0 0 0
26 20 2 0 0 0 0
26 21 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
29 27 1 0 0 0 0
29 28 1 0 0 0 0
30 28 1 0 0 0 0
31 13 1 0 0 0 0
32 16 1 0 0 0 0
33 18 1 0 0 0 0
34 19 1 0 0 0 0
35 20 1 0 0 0 0
36 21 2 0 0 0 0
37 25 2 0 0 0 0
38 27 1 0 0 0 0
39 28 1 0 0 0 0
40 17 1 0 0 0 0
40 30 1 0 0 0 0
41 22 1 0 0 0 0
41 23 1 0 0 0 0
42 24 1 0 0 0 0
42 30 1 0 0 0 0
43 25 1 0 0 0 0
43 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016367
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-13-24-27(38)29(43-25(37)8-2-14-1-7-18(33)19(34)9-14)28(39)30(42-24)40-17-10-20(35)26-21(36)12-22(41-23(26)11-17)15-3-5-16(32)6-4-15/h1-12,24,27-35,38-39H,13H2/b8-2+
> <INCHI_KEY>
GKSHQQDCYIESFY-KRXBUXKQSA-N
> <FORMULA>
C30H26O13
> <MOLECULAR_WEIGHT>
594.5196
> <EXACT_MASS>
594.137340918
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
59.655846247127414
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
2.86
> <JCHEM_LOGP>
2.865381115
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.799669681695436
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.2543722293752
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981111824087775
> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999993
> <JCHEM_REFRACTIVITY>
148.5878
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.37e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}-6-(hydroxymethyl)oxan-4-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016367
> <GENERIC_NAME>
3''-Caffeylcosmosiin
$$$$