Mrv0541 05061309212D
37 41 0 0 0 0 999 V2000
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 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
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 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
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 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
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 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
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
-2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 O 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
-3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
10 5 2 0 0 0 0
10 6 1 0 0 0 0
11 7 2 0 0 0 0
11 8 1 0 0 0 0
12 3 1 0 0 0 0
13 7 1 0 0 0 0
14 8 2 0 0 0 0
15 5 1 0 0 0 0
16 6 2 0 0 0 0
17 9 1 0 0 0 0
18 12 2 0 0 0 0
18 13 1 0 0 0 0
18 14 1 0 0 0 0
19 15 2 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 10 1 0 0 0 0
24 12 1 0 0 0 0
24 23 2 0 0 0 0
25 22 1 0 0 0 0
26 9 1 0 0 0 0
27 11 1 0 0 0 0
28 19 1 0 0 0 0
29 20 1 0 0 0 0
30 21 1 0 0 0 0
31 22 1 0 0 0 0
32 1 1 0 0 0 0
32 15 1 0 0 0 0
33 2 1 0 0 0 0
33 16 1 0 0 0 0
34 4 1 0 0 0 0
34 13 2 0 0 0 0
35 14 1 0 0 0 0
35 23 1 0 0 0 0
36 17 1 0 0 0 0
36 25 1 0 0 0 0
37 24 1 0 0 0 0
37 25 1 0 0 0 0
M CHG 1 34 1
M END
> <DATABASE_ID>
FDB015773
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C2=C3C(O1)=CC(O)=CC3=[O+]C=C2
> <INCHI_IDENTIFIER>
InChI=1S/C25H24O12/c1-32-15-5-10(6-16(33-2)19(15)28)23-24(37-25-22(31)21(30)20(29)17(9-26)36-25)12-3-4-34-13-7-11(27)8-14(35-23)18(12)13/h3-8,17,20-22,25-26,29-31H,9H2,1-2H3,(H-,27,28)/p+1
> <INCHI_KEY>
ZFFLAEFKTXRRFR-UHFFFAOYSA-O
> <FORMULA>
C25H25O12
> <MOLECULAR_WEIGHT>
517.4588
> <EXACT_MASS>
517.134601264
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
50.12056045311901
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium
> <ALOGPS_LOGP>
1.06
> <JCHEM_LOGP>
-1.0802000000000005
> <ALOGPS_LOGS>
-3.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.909423490475662
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.914039967860771
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923574464487
> <JCHEM_POLAR_SURFACE_AREA>
180.67
> <JCHEM_REFRACTIVITY>
136.15479999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2λ⁴,8-dioxatricyclo[7.3.1.0⁵,¹³]trideca-1,3,5(13),6,9,11-hexaen-2-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015773
> <GENERIC_NAME>
Vitisin B
$$$$