Mrv0541 02241220422D
33 36 0 0 0 0 999 V2000
-2.9464 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9464 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 -1.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 -0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 0.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 0.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5175 -1.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9464 -1.9447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6259 2.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 1.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3754 -1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4925 1.9545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 2.6327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7844 2.5651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1370 1.8192 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6673 1.1410 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8450 1.2086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3754 0.5304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0198 0.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9592 1.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2541 3.2434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 3.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0793 4.0569 0.0000 O 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 28 1 0 0 0 0
4 18 1 0 0 0 0
12 19 1 0 0 0 0
16 20 1 0 0 0 0
3 21 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
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
26 29 1 6 0 0 0
25 30 1 1 0 0 0
24 31 1 6 0 0 0
23 32 1 1 0 0 0
32 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005978
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C(=O)C=C(O3)C3=CC(O)=C(O)C=C3)C(O)=C2O)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-14-17(27)19(29)20(30)21(33-14)32-13-5-12-15(18(28)16(13)26)10(25)4-11(31-12)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21-/m1/s1
> <INCHI_KEY>
HYPKUHLLPBGDLF-IAAKTDFRSA-N
> <FORMULA>
C21H20O12
> <MOLECULAR_WEIGHT>
464.3763
> <EXACT_MASS>
464.095476104
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
44.10349254922271
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
0.46
> <JCHEM_LOGP>
-0.16850960299999973
> <ALOGPS_LOGS>
-2.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.007892087911156
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.40564427813872
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549784256
> <JCHEM_POLAR_SURFACE_AREA>
206.6
> <JCHEM_REFRACTIVITY>
109.02009999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.69e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005978
> <GENERIC_NAME>
6-Hydroxyluteolin 7-glucoside
$$$$