Mrv1652303302019522D
47 46 0 0 1 0 999 V2000
-2.0842 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7789 0.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3697 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4934 1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6552 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2078 0.8546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0592 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2078 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7737 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9223 -0.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9223 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2078 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2078 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6316 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4934 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3461 -2.8579 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
20.7789 -2.4454 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
20.0644 -2.8579 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
19.3499 -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
18.6355 -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
17.9210 -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
17.2065 -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
16.4921 -2.4454 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
15.7776 -2.8579 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
12.9197 -3.6829 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
12.9197 -2.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0631 -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
12.2052 -4.0954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0631 -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
14.3487 -2.8579 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
13.6342 -3.2704 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 2 0 0 0 0
9 7 1 0 0 0 0
8 10 1 4 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 2 0 0 0 0
15 13 1 0 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
19 20 1 4 0 0 0
21 18 2 0 0 0 0
22 20 1 0 0 0 0
21 23 1 4 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
35 33 1 0 0 0 0
36 34 1 0 0 0 0
39 37 1 0 0 0 0
39 38 1 0 0 0 0
40 35 1 0 0 0 0
41 36 1 0 0 0 0
42 37 1 0 0 0 0
43 40 2 0 0 0 0
44 41 2 0 0 0 0
45 38 1 0 0 0 0
45 40 1 0 0 0 0
39 46 1 1 0 0 0
46 41 1 0 0 0 0
39 47 1 1 0 0 0
M END
> <DATABASE_ID>
CDB000938
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H72O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,39,42H,3-5,7,9-11,13,15-16,20,22-38H2,1-2H3/t39-/m0/s1
> <INCHI_KEY>
FKEJUWZHPJHICT-KDXMTYKHSA-N
> <FORMULA>
C41H72O5
> <MOLECULAR_WEIGHT>
645.0074
> <EXACT_MASS>
644.537975414
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
118
> <JCHEM_AVERAGE_POLARIZABILITY>
82.98429230718169
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propan-2-yl icos-11-enoate
> <ALOGPS_LOGP>
10.10
> <JCHEM_LOGP>
13.222819145333332
> <ALOGPS_LOGS>
-7.66
> <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>
199.77130000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.40e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadeca-9,12,15-trienoyloxy)propan-2-yl icos-11-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000938
> <GENERIC_NAME>
DG(18:3(9Z,12Z,15Z)/20:1(11Z)/0:0)
$$$$