Mrv1652303302019512D
43 42 0 0 1 0 999 V2000
25.8098 -0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2336 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8098 0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9480 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5243 0.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5243 1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2387 1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2387 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9532 2.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5204 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9532 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2349 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2387 4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2387 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9493 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5243 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8098 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6638 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0953 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3783 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3809 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0927 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6664 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8072 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9519 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5217 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2374 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2362 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3796 6.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0940 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3796 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.5230 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6651 6.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5230 4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 6.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8085 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6651 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0940 5.8263 0.0000 H 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 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 2 0 0 0 0
14 12 1 0 0 0 0
13 15 1 4 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 17 2 0 0 0 0
19 16 1 0 0 0 0
18 20 1 4 0 0 0
21 20 1 0 0 0 0
22 19 1 0 0 0 0
23 21 2 0 0 0 0
24 22 1 0 0 0 0
23 25 1 4 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
35 33 1 0 0 0 0
35 34 1 0 0 0 0
36 31 1 0 0 0 0
37 32 1 0 0 0 0
38 33 1 0 0 0 0
39 36 2 0 0 0 0
40 37 2 0 0 0 0
41 34 1 0 0 0 0
41 36 1 0 0 0 0
35 42 1 6 0 0 0
42 37 1 0 0 0 0
35 43 1 6 0 0 0
M END
> <DATABASE_ID>
FDB024465
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](CO)(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C37H66O5/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,35,38H,3-10,12,14-16,19-20,22,24-34H2,1-2H3/t35-/m0/s1
> <INCHI_KEY>
NFVDEXJHCNKRNB-DHUJRADRSA-N
> <FORMULA>
C37H66O5
> <MOLECULAR_WEIGHT>
590.9169
> <EXACT_MASS>
590.491025222
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
108
> <JCHEM_AVERAGE_POLARIZABILITY>
74.65172305375776
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl octadeca-6,9,12-trienoate
> <ALOGPS_LOGP>
9.80
> <JCHEM_LOGP>
11.806466142000001
> <ALOGPS_LOGS>
-7.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.57778401057255
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737755664
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
180.25070000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.33e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl octadeca-6,9,12-trienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024465
> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/16:0/0:0)
$$$$