Mrv0541 02241212152D
32 35 0 0 0 0 999 V2000
-0.3587 0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 -1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3558 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3558 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 0.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 -1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2137 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4992 1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2137 0.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 0.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6426 1.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0703 -2.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 -2.0412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2137 2.4964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9281 2.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 -0.8037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 -1.2162 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2165 -2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 -2.4537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7876 -2.0412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7876 -1.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0731 -2.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 -0.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9310 -2.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5020 -3.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7876 0.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 2 0 0 0 0
2 21 2 0 0 0 0
21 3 1 0 0 0 0
3 4 2 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
7 17 2 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
15 16 1 0 0 0 0
11 19 1 0 0 0 0
19 20 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 6 0 0 0
23 29 1 6 0 0 0
24 30 2 0 0 0 0
25 31 1 6 0 0 0
21 27 1 1 0 0 0
2 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001562
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)=C(O)C=C2O1
> <INCHI_IDENTIFIER>
InChI=1S/C22H20O10/c1-8-18(26)20(28)21(29)22(31-8)17-12(25)7-15-16(19(17)27)11(24)6-13(32-15)9-3-4-10(23)14(5-9)30-2/h3-8,20-23,25,27-29H,1-2H3/t8-,20+,21+,22?/m0/s1
> <INCHI_KEY>
ZXKDFTZACWMRCV-QHXVAADCSA-N
> <FORMULA>
C22H20O10
> <MOLECULAR_WEIGHT>
444.3882
> <EXACT_MASS>
444.10564686
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
44.02432675367572
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
1.76
> <JCHEM_LOGP>
1.4537831040000004
> <ALOGPS_LOGS>
-2.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.720132875883813
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197267612116546
> <JCHEM_PKA_STRONGEST_BASIC>
-3.74036452072096
> <JCHEM_POLAR_SURFACE_AREA>
162.98
> <JCHEM_REFRACTIVITY>
110.18499999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.21e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001562
> <GENERIC_NAME>
3'-O-Methylderhamnosylmaysin
$$$$