Mrv1652307301920002D
40 44 0 0 1 0 999 V2000
11.7323 -9.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0178 -9.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7323 -10.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4468 -9.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0178 -8.5625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3033 -9.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0178 -11.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4468 -11.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1613 -9.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7323 -8.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3033 -8.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3033 -10.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5888 -9.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0178 -11.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1613 -10.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4468 -11.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8757 -9.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7323 -7.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4468 -8.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3033 -7.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5888 -11.0376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.5902 -9.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8757 -8.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0178 -6.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4468 -6.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8743 -10.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5888 -11.8626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3047 -9.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5902 -8.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0178 -6.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1598 -11.0376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8743 -12.2751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3033 -12.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3047 -8.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1598 -11.8626 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4454 -10.6251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8743 -13.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0191 -8.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4454 -12.2751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7308 -11.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
5 2 1 1 0 0 0
2 6 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 2 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 1 0 0 0
11 20 1 0 0 0 0
21 12 1 1 0 0 0
17 22 1 0 0 0 0
17 23 2 0 0 0 0
18 24 1 0 0 0 0
18 25 1 6 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 2 0 0 0 0
23 29 1 0 0 0 0
24 30 1 6 0 0 0
26 31 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 6 0 0 0
28 34 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 1 0 0 0
32 37 1 1 0 0 0
34 38 1 0 0 0 0
35 39 1 6 0 0 0
36 40 1 0 0 0 0
7 12 2 0 0 0 0
9 15 2 0 0 0 0
20 24 1 0 0 0 0
29 34 2 0 0 0 0
32 35 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011641
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C([C@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25+,26-/m0/s1
> <INCHI_KEY>
MMDUKUSNQNWVET-LQYCTPBQSA-N
> <FORMULA>
C26H28O14
> <MOLECULAR_WEIGHT>
564.496
> <EXACT_MASS>
564.147905582
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
68
> <JCHEM_AVERAGE_POLARIZABILITY>
53.7720665033864
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one
> <JCHEM_LOGP>
-2.1776177343333334
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.630168354527644
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.737643124492441
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6431904735401384
> <JCHEM_POLAR_SURFACE_AREA>
247.05999999999997
> <JCHEM_REFRACTIVITY>
133.18800000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
neoschaftoside
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB011641
> <GENERIC_NAME>
Neoschaftoside
$$$$