Mrv0541 02241209022D
40 43 0 0 0 0 999 V2000
-1.8460 -1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 -1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 -1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 -0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1310 0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4160 1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 1.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3844 -0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2978 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0828 -0.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5682 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0828 1.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8460 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8460 -0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 -0.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 -0.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 -1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 -1.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7859 2.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 1.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1443 2.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6972 1.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5043 1.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0556 0.9619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8629 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3372 -1.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 -2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 -1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0904 -2.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 0.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4156 0.5205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 1.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7859 -1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -2.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 -1.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 -1.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4156 -1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7019 -0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 16 1 0 0 0 0
1 30 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
5 6 2 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
14 22 1 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
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 32 1 0 0 0 0
27 33 1 0 0 0 0
27 34 2 0 0 0 0
28 35 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
M END
> <DATABASE_ID>
FDB014003
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+
> <INCHI_KEY>
OTUZGGSAOMCYNC-CIAFOILYSA-N
> <FORMULA>
C34H50O6
> <MOLECULAR_WEIGHT>
554.7572
> <EXACT_MASS>
554.360739332
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
64.18731260072951
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-6-[5,12-bis(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>
7.69
> <JCHEM_LOGP>
6.1878832169999995
> <ALOGPS_LOGS>
-6.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656691364092332
> <JCHEM_PKA_STRONGEST_BASIC>
-6.703145109656011
> <JCHEM_POLAR_SURFACE_AREA>
89.9
> <JCHEM_REFRACTIVITY>
157.197
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.17e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-[5,12-bis(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>
FDB014003
> <GENERIC_NAME>
Ganoderic acid Me
$$$$