Mrv1652303302019542D
47 46 0 0 1 0 999 V2000
-15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1512 9.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5697 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1512 8.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 7.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 7.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7223 6.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7223 5.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0078 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0078 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2934 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5789 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8644 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9961 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1499 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4355 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8526 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 4.6993 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7092 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 5.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1487 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 5.1118 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 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
23 22 1 0 0 0 0
21 24 1 4 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>
CDB000956
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,17-19,21,39,42H,3-11,13,15-16,20,22-38H2,1-2H3/t39-/m0/s1
> <INCHI_KEY>
YTBITHSVLHBAPO-KDXMTYKHSA-N
> <FORMULA>
C41H74O5
> <MOLECULAR_WEIGHT>
647.0233
> <EXACT_MASS>
646.553625478
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
120
> <JCHEM_AVERAGE_POLARIZABILITY>
83.62212233124835
> <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 icos-11-enoate
> <ALOGPS_LOGP>
10.34
> <JCHEM_LOGP>
13.584740801999997
> <ALOGPS_LOGS>
-7.81
> <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>
198.65470000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadeca-9,12-dienoyloxy)propyl icos-11-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000956
> <GENERIC_NAME>
DG(20:1(11Z)/18:2(9Z,12Z)/0:0)
$$$$