Mrv0541 05061309182D
24 28 0 0 0 0 999 V2000
4.4816 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8045 0.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 -0.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4999 2.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 1.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8485 3.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9458 3.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8963 0.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2023 0.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3932 2.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5740 1.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7228 1.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 0.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1438 1.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 1.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9795 0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2565 2.0119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9376 2.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 2.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0314 1.2690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3998 3.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6978 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0 0 0 0
6 5 1 0 0 0 0
8 7 1 0 0 0 0
12 9 2 0 0 0 0
12 10 1 0 0 0 0
13 5 1 0 0 0 0
13 12 1 0 0 0 0
14 9 1 0 0 0 0
15 14 1 0 0 0 0
17 2 1 0 0 0 0
17 4 1 0 0 0 0
17 6 1 0 0 0 0
17 10 1 0 0 0 0
18 3 1 0 0 0 0
18 15 1 0 0 0 0
18 16 1 0 0 0 0
19 7 1 0 0 0 0
19 11 1 0 0 0 0
19 13 1 0 0 0 0
19 15 1 0 0 0 0
20 8 1 0 0 0 0
20 18 1 0 0 0 0
21 16 2 0 0 0 0
22 20 1 0 0 0 0
23 11 1 0 0 0 0
23 20 1 0 0 0 0
24 14 1 0 0 0 0
24 16 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015687
> <DATABASE_NAME>
foodb
> <SMILES>
CC12C3C(OC1=O)C=C1CC(C)(CCC1C31CCC2(O)OC1)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O4/c1-4-17(2)6-5-13-12(10-17)9-14-15-18(3,16(21)24-14)20(22)8-7-19(13,15)11-23-20/h4,9,13-15,22H,1,5-8,10-11H2,2-3H3
> <INCHI_KEY>
SONPFFIKLYCKOY-UHFFFAOYSA-N
> <FORMULA>
C20H26O4
> <MOLECULAR_WEIGHT>
330.418
> <EXACT_MASS>
330.18310932
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
35.794542259757925
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.1¹,⁹.0²,⁷.0¹²,¹⁸]octadec-7-en-11-one
> <ALOGPS_LOGP>
2.60
> <JCHEM_LOGP>
2.8105342076666666
> <ALOGPS_LOGS>
-3.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.417107408633273
> <JCHEM_PKA_STRONGEST_BASIC>
-4.345382150519913
> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005
> <JCHEM_REFRACTIVITY>
89.6389
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-ethenyl-13-hydroxy-5,12-dimethyl-10,14-dioxapentacyclo[11.2.2.1¹,⁹.0²,⁷.0¹²,¹⁸]octadec-7-en-11-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015687
> <GENERIC_NAME>
Momilactone B
$$$$