Mrv1652307301920062D
41 45 0 0 1 0 999 V2000
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 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
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 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 2.0625 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 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 2 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
1.4289 0.0000 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
3.5724 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 C 0 0 2 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8579 3.3000 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
-4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 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
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 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
2 1 2 0 0 0 0
7 1 1 0 0 0 0
7 3 2 0 0 0 0
8 2 1 0 0 0 0
9 3 1 0 0 0 0
9 8 2 0 0 0 0
10 4 1 0 0 0 0
11 6 1 0 0 0 0
12 4 2 0 0 0 0
12 7 1 0 0 0 0
13 5 1 1 0 0 0
14 10 1 0 0 0 0
17 11 1 0 0 0 0
18 13 1 0 0 0 0
19 14 2 0 0 0 0
19 15 1 0 0 0 0
20 15 2 0 0 0 0
20 16 1 0 0 0 0
21 18 1 0 0 0 0
22 17 1 0 0 0 0
21 23 1 0 0 0 0
24 14 1 0 0 0 0
24 16 2 0 0 0 0
25 15 1 1 0 0 0
25 22 1 0 0 0 0
26 16 1 6 0 0 0
23 26 1 0 0 0 0
27 5 1 0 0 0 0
28 8 1 0 0 0 0
29 9 1 0 0 0 0
30 10 2 0 0 0 0
11 31 1 1 0 0 0
17 32 1 1 0 0 0
18 33 1 6 0 0 0
34 19 1 0 0 0 0
35 20 1 0 0 0 0
21 36 1 1 0 0 0
22 37 1 6 0 0 0
23 38 1 6 0 0 0
39 6 1 0 0 0 0
25 39 1 0 0 0 0
40 12 1 0 0 0 0
40 24 1 0 0 0 0
13 41 1 0 0 0 0
26 41 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002644
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC(=CC(=O)C2=C(O)C([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C1O)C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26+/m0/s1
> <INCHI_KEY>
WYYFCTVKFALPQV-WMRYYKKOSA-N
> <FORMULA>
C26H28O15
> <MOLECULAR_WEIGHT>
580.495
> <EXACT_MASS>
580.142820202
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
54.56554505220453
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one
> <JCHEM_LOGP>
-2.4811830560000003
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.628555498955234
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.737592973164004
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6447308976215727
> <JCHEM_POLAR_SURFACE_AREA>
267.28999999999996
> <JCHEM_REFRACTIVITY>
135.16889999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002644
> <GENERIC_NAME>
Isocarlinoside
$$$$