Mrv0541 02241221572D
22 25 0 0 0 0 999 V2000
1.1251 -0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1251 -1.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4263 -2.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 -1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1257 -1.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3490 0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1156 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 0.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9704 1.4354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5824 2.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 2.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 -0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -0.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5043 -0.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 -0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2803 -2.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5043 -2.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 -2.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 18 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
4 17 1 0 0 0 0
4 21 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 18 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
9 13 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 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
18 19 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
M END
> <DATABASE_ID>
FDB021671
> <DATABASE_NAME>
foodb
> <SMILES>
CC12CCCC(C)(C1CCC13CC(CCC21)C(=C)C3)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)
> <INCHI_KEY>
NIKHGUQULKYIGE-UHFFFAOYSA-N
> <FORMULA>
C20H30O2
> <MOLECULAR_WEIGHT>
302.451
> <EXACT_MASS>
302.224580204
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
35.26195420899826
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid
> <ALOGPS_LOGP>
4.13
> <JCHEM_LOGP>
4.8078307643333345
> <ALOGPS_LOGS>
-5.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.839023750520022
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
87.36359999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.78e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB021671
> <GENERIC_NAME>
Kaurenoic acid
$$$$