Mrv0541 02241210072D
37 40 0 0 0 0 999 V2000
2.1444 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -2.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -2.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 2.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 3.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
1 19 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 27 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
25 33 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
M END
> <DATABASE_ID>
FDB000626
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(OC3OC(COC(=O)CC(O)=O)C(O)C(O)C3O)=CC=C2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c1-33-13-4-2-12(3-5-13)16-10-34-17-8-14(6-7-15(17)21(16)29)36-25-24(32)23(31)22(30)18(37-25)11-35-20(28)9-19(26)27/h2-8,10,18,22-25,30-32H,9,11H2,1H3,(H,26,27)
> <INCHI_KEY>
RDTAGQKYPGLCBK-UHFFFAOYSA-N
> <FORMULA>
C25H24O12
> <MOLECULAR_WEIGHT>
516.4509
> <EXACT_MASS>
516.126776232
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
50.39326544988809
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
> <ALOGPS_LOGP>
0.97
> <JCHEM_LOGP>
0.9416175303333336
> <ALOGPS_LOGS>
-3.29
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.201707340594092
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.379607196527528
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103025377329
> <JCHEM_POLAR_SURFACE_AREA>
178.28
> <JCHEM_REFRACTIVITY>
121.82429999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.67e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000626
> <GENERIC_NAME>
Formononetin 7-(6''-malonylglucoside)
$$$$