Mrv1652309272007342D
32 35 0 0 0 0 999 V2000
9999.6268 9999.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.054210000.5272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.4842 9997.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.1982 9997.8588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.6268 9999.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.6248 9997.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.0542 9996.6176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.198210003.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.2013 9999.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.771710002.1842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.201910002.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.487410001.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.487410000.9430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.201810000.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.484310003.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.769910003.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.055410003.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.055410002.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.769810001.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.484310002.1842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.627710002.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.913410001.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.913410000.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.627710000.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.342110000.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.342110001.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.0549 9999.0948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.3404 9998.6823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.3404 9997.8572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10001.0549 9997.4448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10001.7694 9997.8572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10001.7694 9998.6823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 15 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
21 22 1 0 0 0 0
21 26 1 0 0 0 0
26 25 2 0 0 0 0
26 18 1 0 0 0 0
22 11 2 0 0 0 0
14 23 2 0 0 0 0
1 24 2 0 0 0 0
25 2 1 0 0 0 0
15 8 1 0 0 0 0
12 10 1 0 0 0 0
14 9 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
27 32 1 0 0 0 0
31 32 1 0 0 0 0
27 2 1 6 0 0 0
31 3 1 6 0 0 0
30 7 1 6 0 0 0
29 6 1 6 0 0 0
28 5 1 1 0 0 0
M END
> <DATABASE_ID>
FDB004135
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21+/m1/s1
> <INCHI_KEY>
JPUKWEQWGBDDQB-DTGCRPNFSA-N
> <FORMULA>
C21H20O11
> <MOLECULAR_WEIGHT>
448.3769
> <EXACT_MASS>
448.100561482
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
42.47471851126049
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
0.52
> <JCHEM_LOGP>
0.15873002566666658
> <ALOGPS_LOGS>
-2.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.869704355311086
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3723484229657545
> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166
> <JCHEM_POLAR_SURFACE_AREA>
186.37
> <JCHEM_REFRACTIVITY>
107.29459999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.58e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trifolin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB004135
> <GENERIC_NAME>
Kaempferol 3-O-beta-D-galactopyranoside
$$$$