Mrv0541 05061307442D
36 42 0 0 0 0 999 V2000
8.8154 3.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3243 4.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6445 3.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4169 1.7929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 3.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9893 0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1307 2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 2.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8485 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3461 1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2031 3.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 3.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8472 0.9702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 1.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5610 1.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 1.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 1.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7058 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1347 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 2.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2907 2.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4985 3.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5597 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4182 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6781 3.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4196 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9846 2.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7017 2.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7071 -1.0959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0058 1.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5834 4.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7344 4.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6502 1.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -0.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5376 2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 2 0 0 0 0
9 8 1 0 0 0 0
12 1 1 0 0 0 0
13 2 1 0 0 0 0
13 12 1 0 0 0 0
14 10 1 0 0 0 0
15 8 1 0 0 0 0
15 14 1 0 0 0 0
16 11 1 0 0 0 0
16 14 1 0 0 0 0
17 11 1 0 0 0 0
18 6 1 0 0 0 0
19 7 1 0 0 0 0
20 10 1 0 0 0 0
21 17 1 0 0 0 0
22 12 1 0 0 0 0
24 3 1 0 0 0 0
24 9 1 0 0 0 0
24 16 1 0 0 0 0
24 21 1 0 0 0 0
25 4 1 0 0 0 0
25 15 1 0 0 0 0
25 18 1 0 0 0 0
26 5 1 0 0 0 0
26 21 1 0 0 0 0
26 23 1 0 0 0 0
27 19 1 0 0 0 0
27 20 1 0 0 0 0
27 25 1 0 0 0 0
28 13 1 0 0 0 0
28 23 1 0 0 0 0
29 18 2 0 0 0 0
30 19 1 0 0 0 0
31 22 2 0 0 0 0
32 23 1 0 0 0 0
33 26 1 0 0 0 0
34 17 1 0 0 0 0
34 28 1 0 0 0 0
35 20 1 0 0 0 0
35 27 1 0 0 0 0
36 22 1 0 0 0 0
36 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012699
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C(C)C2(OC1=O)OC1CC3C4CC5OC55C(O)C=CC(=O)C5(C)C4CCC3(C)C1C(C)(O)C2O
> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h6-7,12-17,19-21,23,30,32-33H,8-11H2,1-5H3
> <INCHI_KEY>
RJARWAVNDSGUGC-UHFFFAOYSA-N
> <FORMULA>
C28H38O8
> <MOLECULAR_WEIGHT>
502.5965
> <EXACT_MASS>
502.256668192
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
53.402964678690935
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,8,18-trihydroxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolan]-16-ene-5',15-dione
> <ALOGPS_LOGP>
1.78
> <JCHEM_LOGP>
2.256893147333331
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.418797091167157
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.13296250744883
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4238439707389876
> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000001
> <JCHEM_REFRACTIVITY>
127.12939999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,8,18-trihydroxy-3',4',8,10,14-pentamethyl-5,20-dioxaspiro[hexacyclo[11.9.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹.0¹⁹,²¹]docosane-6,2'-oxolan]-16-ene-5',15-dione
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012699
> <GENERIC_NAME>
Ixocarpalactone B
$$$$