Mrv0541 02241209032D
32 35 0 0 0 0 999 V2000
-0.5500 0.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 0.0341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 -0.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 -0.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 -2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 -2.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -1.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 2.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 2.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 1.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 1.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7513 2.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 2.9916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9946 3.8171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5818 4.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3067 -3.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 -3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 -3.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 -3.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0635 -4.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 -4.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 -2.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0317 -2.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 -2.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0635 -3.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 -3.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0635 -2.2355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
3 4 2 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
5 7 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 15 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 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
25 26 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
29 32 1 0 0 0 0
30 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018248
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
> <INCHI_KEY>
WACBUPFEGWUGPB-UHFFFAOYSA-N
> <FORMULA>
C22H22O10
> <MOLECULAR_WEIGHT>
446.4041
> <EXACT_MASS>
446.121296924
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
44.43114913058739
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(3-hydroxy-4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
0.80
> <JCHEM_LOGP>
0.30469835233333387
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.200536758050106
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206878162581587
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586
> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001
> <JCHEM_REFRACTIVITY>
108.30959999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.74e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(3-hydroxy-4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018248
> <GENERIC_NAME>
Calycosin 7-galactoside
$$$$