Mrv0541 05061311252D
23 22 0 0 0 0 999 V2000
0.0324 4.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7329 8.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5716 4.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1385 8.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 4.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2121 4.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 5.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5624 6.8038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1569 7.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9679 6.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5992 4.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7513 7.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3734 5.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 5.5453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9771 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3458 8.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5808 5.8885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9863 5.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1753 3.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1477 9.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3826 6.6894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1845 4.5156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 2 0 0 0 0
6 4 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
11 9 3 0 0 0 0
12 8 1 0 0 0 0
13 10 3 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 3 1 0 0 0 0
17 5 1 0 0 0 0
17 13 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
19 18 1 0 0 0 0
20 16 2 0 0 0 0
21 17 1 0 0 0 0
22 18 1 0 0 0 0
23 16 1 0 0 0 0
23 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019472
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCC(OC(C)=O)C(O)CC#CC#CC(O)C=C
> <INCHI_IDENTIFIER>
InChI=1S/C19H28O4/c1-4-6-7-8-12-15-19(23-16(3)20)18(22)14-11-9-10-13-17(21)5-2/h5,17-19,21-22H,2,4,6-8,12,14-15H2,1,3H3
> <INCHI_KEY>
PNELZYLPPYPWTP-UHFFFAOYSA-N
> <FORMULA>
C19H28O4
> <MOLECULAR_WEIGHT>
320.4232
> <EXACT_MASS>
320.198759384
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
38.02999390897391
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate
> <ALOGPS_LOGP>
3.72
> <JCHEM_LOGP>
3.7914182199999997
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.908911272017978
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.172781081869296
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3291243185309485
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
92.33009999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9,15-dihydroxyheptadec-16-en-11,13-diyn-8-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019472
> <GENERIC_NAME>
10-Acetylpanaxytriol
$$$$