Mrv0541 05061312352D
32 35 0 0 0 0 999 V2000
2.6378 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 8.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 8.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 8.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 7.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 6.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 9.3604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 8.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 4.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 6.8854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 2.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 7.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 6.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 4.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
7 1 1 0 0 0 0
7 2 1 0 0 0 0
8 4 1 0 0 0 0
8 7 2 0 0 0 0
9 5 1 0 0 0 0
10 3 1 0 0 0 0
11 6 1 0 0 0 0
12 8 1 0 0 0 0
12 10 2 0 0 0 0
13 9 1 0 0 0 0
14 11 1 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
17 15 1 0 0 0 0
18 12 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 9 1 0 0 0 0
22 13 1 0 0 0 0
23 14 1 0 0 0 0
24 15 1 0 0 0 0
25 16 1 0 0 0 0
26 17 1 0 0 0 0
27 18 2 0 0 0 0
28 4 1 0 0 0 0
28 18 1 0 0 0 0
29 5 1 0 0 0 0
29 19 1 0 0 0 0
30 6 1 0 0 0 0
30 19 1 0 0 0 0
31 10 1 0 0 0 0
31 20 1 0 0 0 0
32 11 1 0 0 0 0
32 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021259
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C2COC(=O)C2=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O12/c1-7-2-3-10(12-8(7)4-28-18(12)27)31-20-17(26)15(24)14(23)11(32-20)6-30-19-16(25)13(22)9(21)5-29-19/h2-3,9,11,13-17,19-26H,4-6H2,1H3
> <INCHI_KEY>
QSTWATBAAMDBSL-UHFFFAOYSA-N
> <FORMULA>
C20H26O12
> <MOLECULAR_WEIGHT>
458.4132
> <EXACT_MASS>
458.142426296
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
44.08722263614787
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-methyl-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1,3-dihydro-2-benzofuran-1-one
> <ALOGPS_LOGP>
-1.32
> <JCHEM_LOGP>
-1.670762648
> <ALOGPS_LOGS>
-1.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.456611089869732
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.922382718333552
> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756
> <JCHEM_POLAR_SURFACE_AREA>
184.59999999999997
> <JCHEM_REFRACTIVITY>
102.25519999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-3H-2-benzofuran-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021259
> <GENERIC_NAME>
7-Hydroxy-4-methylphthalide O-[arabinosyl-(1->6)-glucoside]
$$$$