Mrv0541 05061308422D
21 23 0 0 0 0 999 V2000
2.9046 4.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4105 2.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0314 2.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3233 -0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 -0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 1.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1226 1.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 1.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4389 -0.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 4.0501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 1.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2209 2.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7582 0.2695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9714 3.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9447 1.6114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -0.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 3.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
9 8 2 0 0 0 0
12 1 1 0 0 0 0
13 6 1 0 0 0 0
13 10 1 0 0 0 0
14 2 1 0 0 0 0
14 3 1 0 0 0 0
14 13 1 0 0 0 0
15 4 1 0 0 0 0
15 7 1 0 0 0 0
15 11 1 0 0 0 0
16 5 1 0 0 0 0
16 8 1 0 0 0 0
17 10 1 0 0 0 0
17 15 1 0 0 0 0
17 16 1 0 0 0 0
18 12 2 0 0 0 0
19 9 1 0 0 0 0
19 17 1 0 0 0 0
20 11 1 0 0 0 0
20 16 1 0 0 0 0
21 12 1 0 0 0 0
21 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014488
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)OC(C)(C)C1CCC2(C)COC3(C)C=COC23C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3
> <INCHI_KEY>
YARAJYKHRCCDLG-UHFFFAOYSA-N
> <FORMULA>
C17H26O4
> <MOLECULAR_WEIGHT>
294.3859
> <EXACT_MASS>
294.18310932
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
32.16241056270249
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-yl acetate
> <ALOGPS_LOGP>
3.66
> <JCHEM_LOGP>
2.317423118333332
> <ALOGPS_LOGS>
-4.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.11312517597911
> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005
> <JCHEM_REFRACTIVITY>
79.1392
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.24e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{5,8-dimethyl-2,6-dioxatricyclo[6.4.0.0¹,⁵]dodec-3-en-11-yl}propan-2-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014488
> <GENERIC_NAME>
Phytuberin
$$$$