Dihydromyricetin 3-O-rhamnoside
Mrv1652309281722402D
33 36 0 0 0 0 999 V2000
-0.2597 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 -2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4032 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9743 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2597 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1691 -4.9499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 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
11 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
9 16 1 0 0 0 0
16 17 1 0 0 0 0
6 17 1 0 0 0 0
17 18 2 0 0 0 0
7 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
19 27 1 0 0 0 0
4 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
2 32 1 0 0 0 0
32 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021841
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3
> <INCHI_KEY>
QMGYCEQXKDMHDB-UHFFFAOYSA-N
> <FORMULA>
C21H22O12
> <MOLECULAR_WEIGHT>
466.3922
> <EXACT_MASS>
466.111126168
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
43.440550322711545
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
> <ALOGPS_LOGP>
0.80
> <JCHEM_LOGP>
0.7888932673333328
> <ALOGPS_LOGS>
-1.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.753559218647172
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.720757334608036
> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182875000423
> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997
> <JCHEM_REFRACTIVITY>
107.45939999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.91e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021841
> <GENERIC_NAME>
Dihydromyricetin 3-rhamnoside
$$$$