Mrv1652307312018212D
26 26 0 0 0 0 999 V2000
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 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
2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -3.7125 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
6.4302 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 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
10.0026 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 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 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 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
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
10 8 1 0 0 0 0
11 7 1 0 0 0 0
12 13 1 4 0 0 0
15 2 1 0 0 0 0
15 3 1 0 0 0 0
15 9 2 0 0 0 0
16 4 1 0 0 0 0
16 10 1 0 0 0 0
16 12 2 0 0 0 0
17 11 1 0 0 0 0
17 14 2 0 0 0 0
18 13 1 0 0 0 0
19 14 1 0 0 0 0
19 18 2 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
21 20 2 0 0 0 0
22 20 1 0 0 0 0
23 19 1 0 0 0 0
24 21 1 0 0 0 0
25 22 2 0 0 0 0
26 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304284
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCC1=CC(O)=C(CC=C(C)CCC=C(C)C)C(O)=C1C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)
> <INCHI_KEY>
SEEZIOZEUUMJME-UHFFFAOYSA-N
> <FORMULA>
C22H32O4
> <MOLECULAR_WEIGHT>
360.494
> <EXACT_MASS>
360.23005951
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
42.633936693448575
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxy-6-pentylbenzoic acid
> <ALOGPS_LOGP>
5.31
> <JCHEM_LOGP>
7.353675404333334
> <ALOGPS_LOGS>
-4.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.700709372280667
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9163853279065366
> <JCHEM_PKA_STRONGEST_BASIC>
-5.8183565341602845
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
108.76659999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.20e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(3,7-dimethylocta-2,6-dien-1-yl)-2,4-dihydroxy-6-pentylbenzoic acid
> <JCHEM_VEBER_RULE>
0
$$$$