Mrv1652309112115512D
22 25 0 0 0 0 999 V2000
4.5466 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 1.6739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 0.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 0.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 -0.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 -0.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 -0.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4446 -0.9576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 -0.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2632 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
2 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
14 21 1 0 0 0 0
5 22 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0254517
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3
> <INCHI_KEY>
WRWBCPJQPDHXTJ-UHFFFAOYSA-N
> <FORMULA>
C20H32O2
> <MOLECULAR_WEIGHT>
304.474
> <EXACT_MASS>
304.24023027
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
36.299758609004414
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol
> <ALOGPS_LOGP>
3.93
> <JCHEM_LOGP>
3.078754018000001
> <ALOGPS_LOGS>
-3.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.204289505503816
> <JCHEM_PKA_STRONGEST_BASIC>
-0.47303718531530736
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
90.1194
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.63e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol
> <JCHEM_VEBER_RULE>
0
$$$$