Mrv0541 05061308362D
40 43 0 0 0 0 999 V2000
5.9657 1.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4991 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7787 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7762 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6421 2.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7188 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8779 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3142 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1629 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4593 2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2030 0.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1903 1.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6870 -1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7094 -0.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1582 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5139 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2506 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5945 -0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7702 2.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0627 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5339 -0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 -1.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6840 2.3344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1551 -2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2638 3.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5874 3.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 1.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4067 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 1 1 0 0 0 0
20 10 2 0 0 0 0
21 2 1 0 0 0 0
22 3 1 0 0 0 0
23 4 1 0 0 0 0
24 14 1 0 0 0 0
24 21 1 0 0 0 0
25 15 2 0 0 0 0
26 11 2 0 0 0 0
26 25 1 0 0 0 0
27 12 1 0 0 0 0
27 21 1 0 0 0 0
28 13 1 0 0 0 0
29 16 1 0 0 0 0
30 20 1 0 0 0 0
31 5 1 0 0 0 0
31 6 1 0 0 0 0
31 28 1 0 0 0 0
31 29 1 0 0 0 0
32 7 1 0 0 0 0
32 17 1 0 0 0 0
32 25 1 0 0 0 0
32 28 1 0 0 0 0
33 8 1 0 0 0 0
33 19 1 0 0 0 0
33 24 1 0 0 0 0
34 9 1 0 0 0 0
34 18 1 0 0 0 0
34 26 1 0 0 0 0
34 33 1 0 0 0 0
35 22 2 0 0 0 0
36 23 2 0 0 0 0
37 30 2 0 0 0 0
38 30 1 0 0 0 0
39 22 1 0 0 0 0
39 27 1 0 0 0 0
40 23 1 0 0 0 0
40 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014326
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+
> <INCHI_KEY>
RXLRLJSRXDHQCH-KEBDBYFISA-N
> <FORMULA>
C34H50O6
> <MOLECULAR_WEIGHT>
554.7572
> <EXACT_MASS>
554.360739332
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
64.35120486957254
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
> <ALOGPS_LOGP>
7.42
> <JCHEM_LOGP>
6.1099294870000005
> <ALOGPS_LOGS>
-6.07
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.595150416662756
> <JCHEM_PKA_STRONGEST_BASIC>
-6.702791367920366
> <JCHEM_POLAR_SURFACE_AREA>
89.9
> <JCHEM_REFRACTIVITY>
157.274
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.70e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014326
> <GENERIC_NAME>
Ganoderic acid R
$$$$