Mrv0541 02241218462D
32 35 0 0 0 0 999 V2000
0.0007 2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 -0.2056 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1442 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -2.2694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2867 -1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -1.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 -0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 -0.2056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 0.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 -0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 0.2069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4294 1.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 1.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2867 1.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 2.2694 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
2 7 2 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 21 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 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 CHG 1 11 1
M END
> <DATABASE_ID>
FDB017162
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC(O)=C3C=C(O)C(=[O+]C3=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1
> <INCHI_KEY>
WCZDQPXNBJTKPI-UHFFFAOYSA-O
> <FORMULA>
C21H21O11
> <MOLECULAR_WEIGHT>
449.3848
> <EXACT_MASS>
449.108386514
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
43.68453830123748
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
0.81
> <JCHEM_LOGP>
0.38699999999999934
> <ALOGPS_LOGS>
-2.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.894528594105805
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.995761062252639
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343839637
> <JCHEM_POLAR_SURFACE_AREA>
193.43999999999997
> <JCHEM_REFRACTIVITY>
116.25749999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.01e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017162
> <GENERIC_NAME>
Cyanidin 7-glucoside
$$$$