Mrv0541 02241217202D
42 46 0 0 0 0 999 V2000
-2.4993 1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6418 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4993 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4993 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2125 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9272 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6418 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 2.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 2.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 3.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 2.6807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 -0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 -0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7846 0.2054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7846 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 2.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 -0.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 -1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 -1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4993 -2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 -2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 -3.5053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 -2.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 -2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3579 -1.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2139 -2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 -2.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 19 1 0 0 0 0
2 3 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
5 6 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 25 1 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
12 27 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 39 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 41 1 0 0 0 0
35 36 1 0 0 0 0
35 38 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
41 42 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016655
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=C(C3OC(CO)C(O)C(O)C3O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2
> <INCHI_KEY>
HGUVPEBGCAVWID-UHFFFAOYSA-N
> <FORMULA>
C27H30O15
> <MOLECULAR_WEIGHT>
594.5181
> <EXACT_MASS>
594.15847029
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
57.6518497978023
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.83
> <JCHEM_LOGP>
-2.3186998646666668
> <ALOGPS_LOGS>
-2.00
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.813567494475917
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.991409912850507
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6447308932105136
> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996
> <JCHEM_REFRACTIVITY>
138.17659999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.92e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016655
> <GENERIC_NAME>
Isovitexin 7-glucoside
$$$$