Mrv0541 02241207502D
38 41 0 0 0 0 999 V2000
0.0000 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 -1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 -2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 -3.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -2.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 -1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 0.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5720 -3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7150 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 2.2685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1420 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4284 3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5720 1.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1435 1.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 2.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 3.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 10 2 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
27 28 1 0 0 0 0
28 37 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
M END
> <DATABASE_ID>
FDB016486
> <DATABASE_NAME>
foodb
> <SMILES>
OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)
> <INCHI_KEY>
XEXCLTHHXIWUHO-UHFFFAOYSA-N
> <FORMULA>
C24H22O14
> <MOLECULAR_WEIGHT>
534.4231
> <EXACT_MASS>
534.100955412
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
48.88686484772561
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid
> <ALOGPS_LOGP>
1.21
> <JCHEM_LOGP>
0.49208388199999986
> <ALOGPS_LOGS>
-2.81
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.434374749024219
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4855408992338304
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491030749341817
> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999998
> <JCHEM_REFRACTIVITY>
122.79019999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.22e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016486
> <GENERIC_NAME>
6''-Malonylastragalin
$$$$