Mrv0541 05061309082D
37 40 0 0 0 0 999 V2000
-0.5528 3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 3.9959 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
-1.6810 2.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 1.8513 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
1.2505 4.1411 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
-2.8091 1.7384 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
0.9702 4.9171 0.0000 O 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
-3.1200 0.9743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3155 2.3898 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
9 8 1 0 0 0 0
11 10 1 0 0 0 0
14 1 1 0 0 0 0
14 8 1 0 0 0 0
15 2 1 0 0 0 0
16 12 1 0 0 0 0
16 14 1 0 0 0 0
17 13 1 0 0 0 0
18 13 1 0 0 0 0
19 10 1 0 0 0 0
20 12 1 0 0 0 0
21 9 1 0 0 0 0
22 17 1 0 0 0 0
23 22 2 0 0 0 0
24 23 1 0 0 0 0
25 24 1 0 0 0 0
26 3 1 0 0 0 0
26 4 1 0 0 0 0
26 18 1 0 0 0 0
26 19 1 0 0 0 0
27 5 1 0 0 0 0
27 11 1 0 0 0 0
27 18 1 0 0 0 0
27 23 1 0 0 0 0
28 6 1 0 0 0 0
28 16 1 0 0 0 0
28 25 1 0 0 0 0
29 7 1 0 0 0 0
29 20 1 0 0 0 0
29 22 1 0 0 0 0
29 28 1 0 0 0 0
30 15 2 0 0 0 0
31 17 2 0 0 0 0
32 19 2 0 0 0 0
33 20 2 0 0 0 0
34 21 2 0 0 0 0
35 21 1 0 0 0 0
36 24 2 0 0 0 0
37 15 1 0 0 0 0
37 25 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015322
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O
> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)
> <INCHI_KEY>
LTJSBYAKDOGXLX-UHFFFAOYSA-N
> <FORMULA>
C29H38O8
> <MOLECULAR_WEIGHT>
514.6072
> <EXACT_MASS>
514.256668192
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
54.90955558575892
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid
> <ALOGPS_LOGP>
3.31
> <JCHEM_LOGP>
3.903498382333334
> <ALOGPS_LOGS>
-4.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
16.856771524262335
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9437229240774605
> <JCHEM_PKA_STRONGEST_BASIC>
-6.810002617316754
> <JCHEM_POLAR_SURFACE_AREA>
131.88
> <JCHEM_REFRACTIVITY>
133.35649999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.40e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[16-(acetyloxy)-2,6,6,11,15-pentamethyl-5,9,12,17-tetraoxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015322
> <GENERIC_NAME>
Lucidenic acid D2
$$$$