Mrv0541 02241215442D
25 28 0 0 0 0 999 V2000
0.7933 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2378 -1.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7295 -1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 -1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0316 -0.2535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7295 0.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8725 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6342 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8725 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5710 0.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6342 -0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 -0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1746 -0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1746 0.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0948 1.8408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1746 -1.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 -2.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2536 2.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7454 1.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9836 1.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 8 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
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 23 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
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 25 2 0 0 0 0
20 21 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303459
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1(CCCC2(C=O)C3CCC4CC3(CC4=C)C(C12)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/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/h10,12-15H,1,3-9H2,2H3,(H,22,23)(H,24,25)
> <INCHI_KEY>
QQRSSHFHXYSOMF-UHFFFAOYSA-N
> <FORMULA>
C20H26O5
> <MOLECULAR_WEIGHT>
346.4174
> <EXACT_MASS>
346.178023942
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
36.30624436078322
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
> <ALOGPS_LOGP>
2.51
> <JCHEM_LOGP>
2.6190829593333342
> <ALOGPS_LOGS>
-3.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.705963558455753
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.032364572695151
> <JCHEM_PKA_STRONGEST_BASIC>
-7.111053982327899
> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999
> <JCHEM_REFRACTIVITY>
89.79429999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$