Mrv1652303302019512D
45 44 0 0 1 0 999 V2000
6.3789 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 -6.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 -5.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 -5.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 -4.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -3.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -2.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9526 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9526 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2381 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -0.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8092 -0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 0.6336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -0.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -1.0164 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 2 0 0 0 0
13 15 1 4 0 0 0
14 16 1 4 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 2 0 0 0 0
26 24 1 0 0 0 0
25 27 1 4 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>
CDB000923
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](CO)(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H66O5/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/h11-14,17-20,23,25,37,40H,3-10,15-16,21-22,24,26-36H2,1-2H3/t37-/m0/s1
> <INCHI_KEY>
NEYUIEVYOYUWGW-QNGWXLTQSA-N
> <FORMULA>
C39H66O5
> <MOLECULAR_WEIGHT>
614.9383
> <EXACT_MASS>
614.491025222
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
77.50828711255372
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadeca-9,12-dienoyloxy)propyl octadeca-6,9,12-trienoate
> <ALOGPS_LOGP>
9.29
> <JCHEM_LOGP>
11.971760158666665
> <ALOGPS_LOGS>
-7.57
> <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>
191.68590000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.67e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadeca-9,12-dienoyloxy)propyl octadeca-6,9,12-trienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000923
> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/18:2(9Z,12Z)/0:0)
$$$$