Mrv0541 05061310172D
34 37 0 0 0 0 999 V2000
-1.6810 2.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 0.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 2.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9451 0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5528 3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 4.1438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2475 2.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 2.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 2.7283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3574 2.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5278 1.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 0.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7483 4.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5596 1.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 2.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9990 2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9960 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9035 1.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4672 2.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 1.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3081 -0.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3399 1.2325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 -0.0030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 5.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0689 5.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3429 3.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 3.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
13 1 1 0 0 0 0
13 7 1 0 0 0 0
14 11 1 0 0 0 0
14 13 1 0 0 0 0
15 12 1 0 0 0 0
16 12 1 0 0 0 0
17 9 1 0 0 0 0
18 11 1 0 0 0 0
19 8 1 0 0 0 0
20 15 1 0 0 0 0
21 20 2 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 2 1 0 0 0 0
24 3 1 0 0 0 0
24 16 1 0 0 0 0
24 17 1 0 0 0 0
25 4 1 0 0 0 0
25 10 1 0 0 0 0
25 16 1 0 0 0 0
25 21 1 0 0 0 0
26 5 1 0 0 0 0
26 14 1 0 0 0 0
26 23 1 0 0 0 0
27 6 1 0 0 0 0
27 18 1 0 0 0 0
27 20 1 0 0 0 0
27 26 1 0 0 0 0
28 15 2 0 0 0 0
29 17 2 0 0 0 0
30 18 2 0 0 0 0
31 19 2 0 0 0 0
32 19 1 0 0 0 0
33 22 2 0 0 0 0
34 23 2 0 0 0 0
M END
> <DATABASE_ID>
FDB017438
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H34O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-14,16H,7-12H2,1-6H3,(H,31,32)
> <INCHI_KEY>
LCFUTECDUKUAFQ-UHFFFAOYSA-N
> <FORMULA>
C27H34O7
> <MOLECULAR_WEIGHT>
470.5547
> <EXACT_MASS>
470.230453442
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
49.83161219808758
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid
> <ALOGPS_LOGP>
3.37
> <JCHEM_LOGP>
4.534116799333335
> <ALOGPS_LOGS>
-4.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.640977072867024
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0241099211227676
> <JCHEM_PKA_STRONGEST_BASIC>
-7.184949164579997
> <JCHEM_POLAR_SURFACE_AREA>
122.65
> <JCHEM_REFRACTIVITY>
123.6635999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.43e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-{2,6,6,11,15-pentamethyl-5,9,12,16,17-pentaoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017438
> <GENERIC_NAME>
Lucidenic acid D1
$$$$