Mrv0541 02241220392D
32 35 0 0 0 0 999 V2000
-5.5693 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2837 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2837 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5693 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8548 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8548 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1403 0.2225 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-4.1403 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4259 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5680 1.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9981 0.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9969 2.2850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5693 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 -2.6650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 -3.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7115 -3.9025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9970 -3.4901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9970 -2.6651 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7115 -2.2525 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7114 -1.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2825 -2.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2826 -3.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 -4.7275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 -3.9025 0.0000 C 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 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 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
4 20 1 0 0 0 0
16 17 1 0 0 0 0
2 18 1 0 0 0 0
9 28 1 0 0 0 0
12 19 1 0 0 0 0
32 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 1 0 0 0
25 30 1 6 0 0 0
24 31 1 6 0 0 0
23 32 1 6 0 0 0
M CHG 1 7 1
M END
> <DATABASE_ID>
FDB007414
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21+/m0/s1
> <INCHI_KEY>
RKWHWFONKJEUEF-KWLWEVDOSA-O
> <FORMULA>
C21H21O11
> <MOLECULAR_WEIGHT>
449.3848
> <EXACT_MASS>
449.108386514
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
43.24903892446655
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
0.98
> <JCHEM_LOGP>
0.38699999999999934
> <ALOGPS_LOGS>
-2.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.457961070975373
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329617449456
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262
> <JCHEM_POLAR_SURFACE_AREA>
193.44
> <JCHEM_REFRACTIVITY>
116.25749999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.04e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007414
> <GENERIC_NAME>
Cyanidin 3-O-alpha-L-galactoside
$$$$