Mrv1652303302019522D
45 44 0 0 1 0 999 V2000
-12.6177 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6743 -0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9033 1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9598 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1888 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9598 1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4743 1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2453 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7599 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2453 2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7599 2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5309 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0454 2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5309 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0454 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8164 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1019 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6164 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3874 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6730 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9585 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2440 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5296 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1006 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9007 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 5.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 4.3974 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 2 0 0 0 0
8 6 1 0 0 0 0
7 9 1 4 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 16 1 0 0 0 0
19 17 2 0 0 0 0
20 18 2 0 0 0 0
19 21 1 4 0 0 0
20 22 1 4 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 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
33 31 1 0 0 0 0
34 32 1 0 0 0 0
37 35 1 0 0 0 0
37 36 1 0 0 0 0
38 33 1 0 0 0 0
39 34 1 0 0 0 0
40 35 1 0 0 0 0
41 38 2 0 0 0 0
42 39 2 0 0 0 0
43 36 1 0 0 0 0
43 38 1 0 0 0 0
37 44 1 1 0 0 0
44 39 1 0 0 0 0
37 45 1 1 0 0 0
M END
> <DATABASE_ID>
FDB024498
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37,40H,3-4,6,8-10,12,14-16,21-36H2,1-2H3/t37-/m0/s1
> <INCHI_KEY>
LYYSCXLWEIVEFO-QNGWXLTQSA-N
> <FORMULA>
C39H68O5
> <MOLECULAR_WEIGHT>
616.9542
> <EXACT_MASS>
616.506675286
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
112
> <JCHEM_AVERAGE_POLARIZABILITY>
78.52785494839712
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadec-9-enoyloxy)propyl octadeca-9,12,15-trienoate
> <ALOGPS_LOGP>
9.77
> <JCHEM_LOGP>
12.333681815333332
> <ALOGPS_LOGS>
-7.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
190.56930000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.83e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadec-9-enoyloxy)propyl octadeca-9,12,15-trienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024498
> <GENERIC_NAME>
DG(18:3(9Z,12Z,15Z)/18:1(9Z)/0:0)
$$$$