Mrv0541 02241220422D
40 44 0 0 0 0 999 V2000
-3.4768 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 -2.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -1.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 -2.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -3.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 -3.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 -0.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -2.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9452 -0.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3774 0.6878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2021 0.6649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5946 -0.0607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1625 -0.7634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3378 -0.7405 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9057 -1.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4193 -0.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5550 -1.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6343 1.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5564 1.3806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8327 1.7767 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8138 2.6015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5186 3.0302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2423 2.6342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2612 1.8094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1278 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 1.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 3.8550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9471 3.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0901 2.9976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 5 1 0 0 0 0
2 19 1 0 0 0 0
19 3 2 0 0 0 0
3 4 1 0 0 0 0
6 5 1 0 0 0 0
5 4 2 0 0 0 0
4 7 1 0 0 0 0
6 9 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
12 10 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
7 16 2 0 0 0 0
15 18 1 0 0 0 0
3 17 1 0 0 0 0
2 26 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 1 0 0 0
22 23 1 0 0 0 0
22 29 1 6 0 0 0
23 24 1 0 0 0 0
23 27 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
24 28 1 6 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 1 0 0 0
32 33 1 0 0 0 0
32 40 1 6 0 0 0
33 34 1 0 0 0 0
33 38 1 1 0 0 0
34 35 1 0 0 0 0
35 37 1 1 0 0 0
34 39 1 6 0 0 0
M END
> <DATABASE_ID>
FDB006304
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@H]1O[C@@H](O[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C25H26O15/c26-9-3-1-8(2-4-9)13-7-12(28)15-11(27)5-10(6-14(15)37-13)36-23-20(33)17(30)21(34)25(39-23)40-24-19(32)16(29)18(31)22(35)38-24/h1-7,16-27,29-35H/t16-,17+,18-,19+,20+,21-,22-,23+,24-,25+/m0/s1
> <INCHI_KEY>
AYWNPQYSGVEBBX-DXIOFANKSA-N
> <FORMULA>
C25H26O15
> <MOLECULAR_WEIGHT>
566.4649
> <EXACT_MASS>
566.127170162
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
52.99585038584627
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.22
> <JCHEM_LOGP>
-0.7999926046666666
> <ALOGPS_LOGS>
-1.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.931546913487674
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.304891357723156
> <JCHEM_PKA_STRONGEST_BASIC>
-3.7120191320181855
> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996
> <JCHEM_REFRACTIVITY>
127.60639999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-7-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB006304
> <GENERIC_NAME>
Apigenin 7-di-O-xyloside
$$$$