Mrv0541 02241212232D
44 48 0 0 0 0 999 V2000
-3.5080 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2224 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 -3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0790 -1.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0790 -3.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3646 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3646 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6501 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6501 -1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0644 -2.3396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7788 -1.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 -2.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 -1.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5080 -4.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9369 -1.9271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0790 -4.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9222 -0.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6367 -0.2771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6367 0.5479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9222 0.9604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2078 0.5479 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2078 -0.2771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4933 -0.6896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 0.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3512 0.9604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9222 1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0657 -0.2771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6514 -3.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3658 -3.5771 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3658 -4.4021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6514 -4.8146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9369 -4.4021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9369 -3.5771 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2224 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2224 -4.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0803 -3.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0803 -4.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6514 -5.6396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7948 -3.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 39 1 0 0 0 0
39 3 2 0 0 0 0
3 4 1 0 0 0 0
1 5 1 0 0 0 0
6 5 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
12 10 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
11 15 2 0 0 0 0
15 27 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
3 18 1 0 0 0 0
2 19 1 0 0 0 0
7 20 2 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
25 28 1 6 0 0 0
22 29 1 1 0 0 0
23 30 1 6 0 0 0
24 31 1 1 0 0 0
29 32 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
34 35 1 0 0 0 0
36 35 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
37 40 1 6 0 0 0
34 41 1 1 0 0 0
35 42 1 6 0 0 0
36 43 1 1 0 0 0
41 44 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001708
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(=O)C2=C(O1)C=C(O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-40-14-4-9(2-3-12(14)43-28-26(39)24(37)21(34)17(8-30)44-28)13-5-10(31)18-15(41-13)6-11(32)19(22(18)35)27-25(38)23(36)20(33)16(7-29)42-27/h2-6,16-17,20-21,23-30,32-39H,7-8H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1
> <INCHI_KEY>
VAOOAPRSEDZAEV-JFECCKQBSA-N
> <FORMULA>
C28H32O16
> <MOLECULAR_WEIGHT>
624.5441
> <EXACT_MASS>
624.169034976
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
60.664325243633115
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.70
> <JCHEM_LOGP>
-2.476371130333333
> <ALOGPS_LOGS>
-2.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.896121672944115
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197960103388124
> <JCHEM_PKA_STRONGEST_BASIC>
-3.644730891784403
> <JCHEM_POLAR_SURFACE_AREA>
265.52
> <JCHEM_REFRACTIVITY>
144.6398
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.38e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001708
> <GENERIC_NAME>
Isoscoparin 4'-glucoside
$$$$