Mrv1652307301920032D
53 57 0 0 1 0 999 V2000
3.5724 -0.4125 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
4.2868 0.0000 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
-0.7145 -1.2375 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
5.7158 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 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
4.2868 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
0.0000 -1.6500 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
5.7158 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -3.7125 0.0000 C 0 0 2 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
6.4302 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 2 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
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 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 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 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
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
9 1 2 0 0 0 0
9 2 1 0 0 0 0
10 3 2 0 0 0 0
10 4 1 0 0 0 0
11 5 2 0 0 0 0
11 6 1 0 0 0 0
12 5 1 0 0 0 0
13 6 2 0 0 0 0
14 7 1 0 0 0 0
15 8 1 0 0 0 0
16 12 2 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
23 9 1 0 0 0 0
24 19 1 0 0 0 0
24 23 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
25 27 1 0 0 0 0
28 7 1 0 0 0 0
29 8 1 0 0 0 0
30 10 1 0 0 0 0
31 11 1 0 0 0 0
32 12 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
35 19 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
39 13 1 0 0 0 0
39 23 1 0 0 0 0
14 40 1 0 0 0 0
26 40 1 0 0 0 0
15 41 1 0 0 0 0
27 41 1 0 0 0 0
42 24 1 0 0 0 0
27 42 1 0 0 0 0
25 43 1 0 0 0 0
26 43 1 0 0 0 0
14 44 1 6 0 0 0
15 45 1 6 0 0 0
17 46 1 1 0 0 0
18 47 1 6 0 0 0
20 48 1 6 0 0 0
21 49 1 6 0 0 0
22 50 1 1 0 0 0
25 51 1 1 0 0 0
26 52 1 6 0 0 0
27 53 1 6 0 0 0
M END
> <DATABASE_ID>
FDB016616
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]1(CO)O[C@@]([H])(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18+,20+,21+,22-,25-,26+,27+/m1/s1
> <INCHI_KEY>
LKZDFKLGDGSGEO-PABQPRPFSA-N
> <FORMULA>
C27H30O16
> <MOLECULAR_WEIGHT>
610.521
> <EXACT_MASS>
610.153384886
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
73
> <JCHEM_AVERAGE_POLARIZABILITY>
56.92019163493698
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
> <JCHEM_LOGP>
-1.6121056200000001
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.869697805988558
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372347146052017
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173
> <JCHEM_POLAR_SURFACE_AREA>
265.52
> <JCHEM_REFRACTIVITY>
139.70789999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016616
> <GENERIC_NAME>
Panasenoside
$$$$