Mrv0541 05061310402D
40 43 0 0 0 0 999 V2000
13.5749 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 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
5.0013 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
9 2 1 0 0 0 0
9 4 2 0 0 0 0
10 5 2 0 0 0 0
10 6 1 0 0 0 0
11 3 1 0 0 0 0
12 5 1 0 0 0 0
13 4 1 0 0 0 0
13 11 2 0 0 0 0
14 6 2 0 0 0 0
15 8 1 0 0 0 0
16 7 1 0 0 0 0
17 7 1 0 0 0 0
18 12 2 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 21 1 0 0 0 0
23 9 1 0 0 0 0
24 20 1 0 0 0 0
24 23 2 0 0 0 0
25 22 1 0 0 0 0
26 10 1 0 0 0 0
27 11 1 0 0 0 0
28 12 1 0 0 0 0
29 16 2 0 0 0 0
30 16 1 0 0 0 0
31 17 2 0 0 0 0
32 19 1 0 0 0 0
33 20 2 0 0 0 0
34 21 1 0 0 0 0
35 22 1 0 0 0 0
36 1 1 0 0 0 0
36 13 1 0 0 0 0
37 8 1 0 0 0 0
37 17 1 0 0 0 0
38 14 1 0 0 0 0
38 23 1 0 0 0 0
39 15 1 0 0 0 0
39 25 1 0 0 0 0
40 24 1 0 0 0 0
40 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018247
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C25H24O15/c1-36-13-4-9(2-3-11(13)27)23-24(20(33)18-12(28)5-10(26)6-14(18)38-23)40-25-22(35)21(34)19(32)15(39-25)8-37-17(31)7-16(29)30/h2-6,15,19,21-22,25-28,32,34-35H,7-8H2,1H3,(H,29,30)
> <INCHI_KEY>
QCPKSTMYFZPGOX-UHFFFAOYSA-N
> <FORMULA>
C25H24O15
> <MOLECULAR_WEIGHT>
564.4491
> <EXACT_MASS>
564.111520098
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
52.468746607466215
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid
> <ALOGPS_LOGP>
1.29
> <JCHEM_LOGP>
0.3344126163333337
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.436617416571678
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.485543418614957
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030749341817
> <JCHEM_POLAR_SURFACE_AREA>
238.9699999999999
> <JCHEM_REFRACTIVITY>
129.25339999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.65e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018247
> <GENERIC_NAME>
Isorhamnetin 3-(6''-malonylglucoside)
$$$$