Mrv0541 05061307312D
25 24 0 0 0 0 999 V2000
4.3461 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6355 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0605 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6355 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9210 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9210 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2039 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9184 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6329 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3474 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2065 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0618 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4921 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7763 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7776 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3487 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9197 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6342 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4908 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6342 -1.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4908 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0631 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2052 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 8 1 0 0 0 0
14 12 1 0 0 0 0
15 13 2 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
20 18 1 0 0 0 0
20 19 1 0 0 0 0
21 16 1 0 0 0 0
22 20 1 0 0 0 0
23 21 2 0 0 0 0
24 17 1 0 0 0 0
24 18 1 0 0 0 0
25 19 1 0 0 0 0
25 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012270
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCC(=O)OCC(O)COC\C=C\CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C21H40O4/c1-3-5-7-9-10-11-12-14-16-21(23)25-19-20(22)18-24-17-15-13-8-6-4-2/h13,15,20,22H,3-12,14,16-19H2,1-2H3/b15-13+
> <INCHI_KEY>
AQZFORIMCWMRNP-FYWRMAATSA-N
> <FORMULA>
C21H40O4
> <MOLECULAR_WEIGHT>
356.5399
> <EXACT_MASS>
356.292659768
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
45.53121720754393
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2E)-hept-2-en-1-yloxy]-2-hydroxypropyl undecanoate
> <ALOGPS_LOGP>
6.12
> <JCHEM_LOGP>
5.953913871333333
> <ALOGPS_LOGS>
-5.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.655166900187641
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3870299978579252
> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005
> <JCHEM_REFRACTIVITY>
104.49289999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.35e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E)-hept-2-en-1-yloxy]-2-hydroxypropyl undecanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012270
> <GENERIC_NAME>
3-(2-Heptenyloxy)-2-hydroxypropyl undecanoate
$$$$