Mrv0541 05161317582D
20 20 0 0 0 0 999 V2000
0.0000 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 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
0.7145 1.2375 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
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 O 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
5 4 1 0 0 0 0
6 4 1 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
12 5 2 0 0 0 0
13 3 1 0 0 0 0
13 6 1 0 0 0 0
13 7 2 0 0 0 0
14 8 1 0 0 0 0
14 11 2 0 0 0 0
15 9 2 0 0 0 0
15 11 1 0 0 0 0
16 10 2 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 17 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB004183
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC(C)=CCC\C(C)=C\CC1=CC(=CC=C1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H22O3/c1-12(2)5-4-6-13(3)7-8-14-11-15(17(19)20)9-10-16(14)18/h5,7,9-11,18H,4,6,8H2,1-3H3,(H,19,20)/b13-7+
> <INCHI_KEY>
HKIMBCGCVPYUTJ-NTUHNPAUSA-N
> <FORMULA>
C17H22O3
> <MOLECULAR_WEIGHT>
274.3548
> <EXACT_MASS>
274.15689457
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
31.460417089042686
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-hydroxybenzoic acid
> <ALOGPS_LOGP>
4.32
> <JCHEM_LOGP>
4.715544676666666
> <ALOGPS_LOGS>
-4.44
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.475161886890266
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347914248684361
> <JCHEM_PKA_STRONGEST_BASIC>
-6.114865026961756
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
83.34049999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.96e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-polyprenylbenzoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23756
> <GENERIC_NAME>
4-Hydroxy-3-polyprenylbenzoate
$$$$