Mrv1652303302019552D
47 46 0 0 1 0 999 V2000
34.4940 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7730 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4940 -0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7795 0.0513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7795 0.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9164 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0650 1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0650 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3454 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3506 2.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0599 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3506 3.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7743 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6361 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6361 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9216 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2072 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4927 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7782 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4888 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0637 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3493 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2033 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6348 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9177 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9203 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6322 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2059 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3467 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4914 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0612 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7769 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7756 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9190 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9190 5.0013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0624 4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4901 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 6.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0624 3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4901 5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3480 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 5.4138 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 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 17 2 0 0 0 0
18 19 1 4 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 16 1 0 0 0 0
24 22 1 0 0 0 0
25 24 1 0 0 0 0
26 23 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 6 0 0 0
46 41 1 0 0 0 0
39 47 1 6 0 0 0
M END
> <DATABASE_ID>
CDB000974
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C41H78O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(43)45-38-39(37-42)46-41(44)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h17-18,39,42H,3-16,19-38H2,1-2H3/t39-/m0/s1
> <INCHI_KEY>
RXOTVNUQJAJLLR-KDXMTYKHSA-N
> <FORMULA>
C41H78O5
> <MOLECULAR_WEIGHT>
651.055
> <EXACT_MASS>
650.584925606
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
124
> <JCHEM_AVERAGE_POLARIZABILITY>
86.46398457254043
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl docos-13-enoate
> <ALOGPS_LOGP>
10.52
> <JCHEM_LOGP>
14.308584115333332
> <ALOGPS_LOGS>
-7.63
> <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>
196.42150000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.54e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl docos-13-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000974
> <GENERIC_NAME>
DG(22:1(13Z)/16:0/0:0)
$$$$