Mrv0541 05061312332D
23 25 0 0 0 0 999 V2000
4.4703 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6723 2.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1544 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9604 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1624 1.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4084 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9694 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4595 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7674 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 1.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 -1.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 1.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 0.0694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 -1.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 -0.6855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
11 7 2 0 0 0 0
12 8 2 0 0 0 0
12 11 1 0 0 0 0
13 9 2 0 0 0 0
13 10 1 0 0 0 0
14 9 1 0 0 0 0
15 10 2 0 0 0 0
16 14 2 0 0 0 0
16 15 1 0 0 0 0
17 8 1 0 0 0 0
18 10 1 0 0 0 0
19 1 1 0 0 0 0
19 12 1 0 0 0 0
20 2 1 0 0 0 0
20 13 1 0 0 0 0
21 3 1 0 0 0 0
21 15 1 0 0 0 0
22 4 1 0 0 0 0
22 16 1 0 0 0 0
23 11 1 0 0 0 0
23 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021212
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C2OC3=C(C=CC(O)=C3OC)C2=C(OC)C(O)=C1OC
> <INCHI_IDENTIFIER>
InChI=1S/C16H16O7/c1-19-12-8(17)6-5-7-9-13(20-2)10(18)15(21-3)16(22-4)14(9)23-11(7)12/h5-6,17-18H,1-4H3
> <INCHI_KEY>
QPJPNKHHNVCLCF-UHFFFAOYSA-N
> <FORMULA>
C16H16O7
> <MOLECULAR_WEIGHT>
320.294
> <EXACT_MASS>
320.089602866
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
31.941292052876737
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,5,6,10-tetramethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaene-4,11-diol
> <ALOGPS_LOGP>
1.72
> <JCHEM_LOGP>
1.9134313910000003
> <ALOGPS_LOGS>
-2.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.7771164719166
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.138021635218989
> <JCHEM_PKA_STRONGEST_BASIC>
-3.494960404290674
> <JCHEM_POLAR_SURFACE_AREA>
90.52000000000001
> <JCHEM_REFRACTIVITY>
81.04140000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.60e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,5,6,10-tetramethoxy-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaene-4,11-diol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021212
> <GENERIC_NAME>
7-Hydroxy-6-methoxy-alpha-pyrufuran
$$$$