Mrv0541 05061309482D
21 22 0 0 0 0 999 V2000
1.4289 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
9 8 2 0 0 0 0
11 1 1 0 0 0 0
12 6 2 0 0 0 0
12 7 1 0 0 0 0
12 8 1 0 0 0 0
13 9 1 0 0 0 0
14 10 2 0 0 0 0
14 11 1 0 0 0 0
15 10 1 0 0 0 0
16 13 1 0 0 0 0
16 15 2 0 0 0 0
17 11 2 0 0 0 0
17 16 1 0 0 0 0
18 13 2 0 0 0 0
19 14 1 0 0 0 0
20 17 1 0 0 0 0
21 2 1 0 0 0 0
21 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016556
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(C(=O)\C=C\C2=CC=CC=C2)C(O)=C(C)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+
> <INCHI_KEY>
JUZVHLGKYJTCKP-CMDGGOBGSA-N
> <FORMULA>
C17H16O4
> <MOLECULAR_WEIGHT>
284.3065
> <EXACT_MASS>
284.104859
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
30.383007711253413
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E)-1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylprop-2-en-1-one
> <ALOGPS_LOGP>
3.64
> <JCHEM_LOGP>
4.288944789333333
> <ALOGPS_LOGS>
-3.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.427628877945073
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.223800043226133
> <JCHEM_PKA_STRONGEST_BASIC>
-4.884649367568723
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
82.34319999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.06e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
stercurensin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016556
> <GENERIC_NAME>
Stercurensin
$$$$