Mrv1533005141513002D
25 28 0 0 0 0 999 V2000
0.1820 -0.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9718 -0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2580 0.7284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5768 1.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9193 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7264 0.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4091 0.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1516 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2116 -0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5289 -0.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0176 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 -0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8819 0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6697 -0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8509 -1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 -1.8093 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.4672 -2.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1956 -1.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9682 -1.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5830 -2.2065 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.7926 -1.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5844 1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2172 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
7 8 1 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
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
3 15 1 0 0 0 0
14 16 1 0 0 0 0
2 16 1 0 0 0 0
6 14 1 0 0 0 0
13 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
7 12 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
7 24 1 0 0 0 0
24 25 1 0 0 0 0
M CHG 2 18 -1 22 -1
M END
> <DATABASE_ID>
HMDB0304359
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1(CCCC2(CO)C3CCC4CC3(CC4=C)C(C12)C([O-])=O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-11-8-20-9-12(11)4-5-13(20)19(10-21)7-3-6-18(2,17(24)25)15(19)14(20)16(22)23/h12-15,21H,1,3-10H2,2H3,(H,22,23)(H,24,25)/p-2
> <INCHI_KEY>
TZGXVFYTKTWKCU-UHFFFAOYSA-L
> <FORMULA>
C20H26O5
> <MOLECULAR_WEIGHT>
346.424
> <EXACT_MASS>
346.179121097
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
36.315137634845605
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylate
> <ALOGPS_LOGP>
2.29
> <JCHEM_LOGP>
2.3052354560000006
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.784898659908547
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.111016037286202
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8478961126277819
> <JCHEM_POLAR_SURFACE_AREA>
100.49
> <JCHEM_REFRACTIVITY>
112.45139999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.63e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$