Mrv0541 05061310142D
22 24 0 0 0 0 999 V2000
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 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
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.0000 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
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 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
3.5724 -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
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 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
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 1.2375 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
5.0013 2.0625 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
4 3 2 0 0 0 0
6 5 2 0 0 0 0
10 3 1 0 0 0 0
10 7 1 0 0 0 0
11 7 1 0 0 0 0
11 9 1 0 0 0 0
12 4 1 0 0 0 0
12 8 2 0 0 0 0
13 5 1 0 0 0 0
13 11 1 0 0 0 0
14 6 1 0 0 0 0
15 8 1 0 0 0 0
15 10 2 0 0 0 0
16 13 2 0 0 0 0
17 14 2 0 0 0 0
17 16 1 0 0 0 0
18 12 1 0 0 0 0
19 14 1 0 0 0 0
20 1 1 0 0 0 0
20 16 1 0 0 0 0
21 2 1 0 0 0 0
21 17 1 0 0 0 0
22 9 1 0 0 0 0
22 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017355
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(C2COC3=C(C2)C=CC(O)=C3)=C1OC
> <INCHI_IDENTIFIER>
InChI=1S/C17H18O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3
> <INCHI_KEY>
HHNUTZFOMIAQMX-UHFFFAOYSA-N
> <FORMULA>
C17H18O5
> <MOLECULAR_WEIGHT>
302.3218
> <EXACT_MASS>
302.115423686
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
32.005051086629095
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(4-hydroxy-2,3-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
> <ALOGPS_LOGP>
2.83
> <JCHEM_LOGP>
2.8763353459999994
> <ALOGPS_LOGS>
-3.72
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.376626338188515
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.654108980790125
> <JCHEM_PKA_STRONGEST_BASIC>
-4.428364034807329
> <JCHEM_POLAR_SURFACE_AREA>
68.15
> <JCHEM_REFRACTIVITY>
81.8866
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.82e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sphaerosin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017355
> <GENERIC_NAME>
(±)-Sphaerosin
$$$$