Mrv0541 05061311472D
20 19 0 0 0 0 999 V2000
-0.1127 3.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1490 8.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6974 2.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6089 7.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 3.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5877 4.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1785 6.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6384 5.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7186 6.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3979 3.8842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0983 4.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2587 7.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9379 4.5078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2882 4.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7987 7.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 4.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5287 8.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4780 2.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0181 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
9 8 3 0 0 0 0
10 8 1 0 0 0 0
11 7 1 0 0 0 0
12 9 1 0 0 0 0
13 10 3 0 0 0 0
14 11 1 0 0 0 0
15 12 2 0 0 0 0
16 4 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
20 17 1 0 0 0 0
20 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB020107
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCC(OO)\C=C\C#CC#CC(O)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C17H24O3/c1-3-5-6-7-11-14-17(20-19)15-12-9-8-10-13-16(18)4-2/h4,12,15-19H,2-3,5-7,11,14H2,1H3/b15-12+
> <INCHI_KEY>
SYNBBWLEYQBFQT-NTCAYCPXSA-N
> <FORMULA>
C17H24O3
> <MOLECULAR_WEIGHT>
276.3707
> <EXACT_MASS>
276.172544634
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
34.006848297830985
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol
> <ALOGPS_LOGP>
4.55
> <JCHEM_LOGP>
4.668517597333333
> <ALOGPS_LOGS>
-4.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.203173097995133
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.697888962559341
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5928741024607893
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
84.12989999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.31e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(8E)-10-hydroperoxyheptadeca-1,8-dien-4,6-diyn-3-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB020107
> <GENERIC_NAME>
Ginsenoyne K
$$$$