Cyanidin 3-0-xyloside
Mrv1652304022019382D
30 33 0 0 1 0 999 V2000
-1.0164 -3.7445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5315 -4.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 -5.1657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 -2.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 1.2374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0964 -2.9599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8809 -2.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 -3.7445 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3264 -4.4120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 6 0 0 0
2 3 1 0 0 0 0
1 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 6 0 0 0
6 7 1 0 0 0 0
7 8 2 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 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
9 15 1 0 0 0 0
15 16 1 0 0 0 0
10 17 1 0 0 0 0
17 18 2 0 0 0 0
7 18 1 0 0 0 0
18 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 2 0 0 0 0
19 26 1 0 0 0 0
5 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 1 0 0 0
M CHG 1 17 1
M END
> <DATABASE_ID>
NP0341335
> <DATABASE_NAME>
NP-MRD
> <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]1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18-,20-/m1/s1
> <INCHI_KEY>
SBBFXSBQYRSIPP-SOAMZJECSA-O
> <FORMULA>
C20H19O10
> <MOLECULAR_WEIGHT>
419.361
> <EXACT_MASS>
419.097273232
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
40.40742074013784
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.45
> <JCHEM_LOGP>
1.0594999999999994
> <ALOGPS_LOGS>
-3.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.457962066012987
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329710176589
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704
> <JCHEM_POLAR_SURFACE_AREA>
173.20999999999998
> <JCHEM_REFRACTIVITY>
110.295
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.06e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$