Mrv1652303302019512D
45 44 0 0 1 0 999 V2000
28.4762 -0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4711 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4762 0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 1.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 3.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 3.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6197 4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9052 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1907 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4762 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0473 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.1894 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 7.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 6.5408 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 16 1 0 0 0 0
19 17 2 0 0 0 0
20 18 1 0 0 0 0
19 21 1 4 0 0 0
22 20 1 0 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 6 0 0 0
44 39 1 0 0 0 0
37 45 1 6 0 0 0
M END
> <DATABASE_ID>
CDB000920
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](CO)(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H70O5/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/h11,13,17,19,23,25,37,40H,3-10,12,14-16,18,20-22,24,26-36H2,1-2H3/t37-/m0/s1
> <INCHI_KEY>
ZPHRNEDMZVPDPW-QNGWXLTQSA-N
> <FORMULA>
C39H70O5
> <MOLECULAR_WEIGHT>
618.9701
> <EXACT_MASS>
618.52232535
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
78.71656314373195
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadecanoyloxy)propyl octadeca-6,9,12-trienoate
> <ALOGPS_LOGP>
10.14
> <JCHEM_LOGP>
12.695603472
> <ALOGPS_LOGS>
-7.73
> <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>
189.45270000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadecanoyloxy)propyl octadeca-6,9,12-trienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000920
> <GENERIC_NAME>
DG(18:3(6Z,9Z,12Z)/18:0/0:0)
$$$$