Mrv0541 02271201332D
34 37 0 0 0 0 999 V2000
-0.7304 -0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4449 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4449 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0159 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 1.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 2.4282 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-2.1593 2.4282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 0.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 4.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 3.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8419 2.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5564 2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 2.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5564 3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 3.6657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 -0.4593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4130 -1.2843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1275 -1.6968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8420 -1.2843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8420 -0.4593 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1275 -0.0468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5564 -0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5565 -1.6968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -2.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 -1.6968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 -2.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9854 3.2532 0.0000 C 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 12 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 13 1 0 0 0 0
10 11 2 0 0 0 0
10 17 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 17 2 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
19 21 1 0 0 0 0
21 22 1 0 0 0 0
28 13 1 1 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 0 0 0 0
23 28 1 0 0 0 0
27 29 1 6 0 0 0
26 30 1 1 0 0 0
25 31 1 6 0 0 0
24 32 1 1 0 0 0
32 33 1 0 0 0 0
22 34 1 0 0 0 0
M CHG 1 11 1
M END
> <DATABASE_ID>
FDB029845
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=C(C=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-21-12(26)2-8(3-13(21)27)20-15(6-10-11(25)4-9(24)5-14(10)32-20)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-6,16-19,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,17-,18+,19-,22-/m1/s1
> <INCHI_KEY>
JMQNGULBWFJHCJ-NFSXTHTRSA-O
> <FORMULA>
C22H23O12
> <MOLECULAR_WEIGHT>
479.4108
> <EXACT_MASS>
479.1189512
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
46.17255599001567
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.02
> <JCHEM_LOGP>
0.1343000000000003
> <ALOGPS_LOGS>
-2.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.576276841954222
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3968959855342336
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262
> <JCHEM_POLAR_SURFACE_AREA>
202.67
> <JCHEM_REFRACTIVITY>
122.72069999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.70e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029845
> <GENERIC_NAME>
4'-Methyldelphinidin 3-glucoside
$$$$