Mrv0541 02241220382D
42 46 0 0 0 0 999 V2000
-7.1203 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8347 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8347 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1203 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4058 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4058 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 1.2835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 1.6961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9769 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2624 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 2.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 2.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8335 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5492 2.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1203 0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 4.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1190 4.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9532 -3.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2272 -4.0954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6303 -3.5260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9874 -2.7823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8050 -2.8921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3745 -2.2952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5957 -2.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -3.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1173 -4.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3543 -5.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9410 0.0260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9172 -0.7986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1911 -1.1903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4888 -0.7574 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5126 0.0672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2387 0.4590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2624 1.2837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8103 0.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 -1.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1673 -2.0150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 -1.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
6 5 2 0 0 0 0
5 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
8 17 2 0 0 0 0
2 18 1 0 0 0 0
4 19 1 0 0 0 0
12 20 1 0 0 0 0
16 21 1 0 0 0 0
9 38 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
22 26 1 0 0 0 0
26 27 1 1 0 0 0
25 28 1 6 0 0 0
24 29 1 1 0 0 0
23 30 1 1 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
36 39 1 6 0 0 0
35 40 1 1 0 0 0
34 41 1 1 0 0 0
33 42 1 1 0 0 0
42 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB004134
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC3=C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O16/c27-6-14-18(33)24(25(37)40-14)38-7-15-17(32)20(35)21(36)26(41-15)42-23-19(34)16-12(31)4-9(28)5-13(16)39-22(23)8-1-2-10(29)11(30)3-8/h1-5,14-15,17-18,20-21,24-33,35-37H,6-7H2/t14-,15-,17+,18+,20+,21-,24-,25-,26+/m1/s1
> <INCHI_KEY>
XDJPEOYAFXFERZ-MJCMEXCLSA-N
> <FORMULA>
C26H28O16
> <MOLECULAR_WEIGHT>
596.4909
> <EXACT_MASS>
596.137734848
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
55.1395230250949
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.09
> <JCHEM_LOGP>
-1.2853359996666662
> <ALOGPS_LOGS>
-2.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.450580746505779
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433956347652027
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789557384071996
> <JCHEM_POLAR_SURFACE_AREA>
265.5199999999999
> <JCHEM_REFRACTIVITY>
135.72629999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.71e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004134
> <GENERIC_NAME>
Quercetin 3-O-(2-O-beta-D-xylopyranosyl-beta-D-galactopyranoside)
$$$$