Mrv1652303302019462D
64 63 0 0 1 0 999 V2000
-13.1408 1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8657 0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -7.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4263 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1512 0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -6.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7118 1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1512 1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9961 -6.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9974 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9961 -5.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2829 1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4368 3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 -5.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5684 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7223 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2816 -4.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8539 1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7223 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 -3.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1395 2.2243 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
-4.5671 -3.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1395 3.0493 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
-3.8526 -2.7257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4250 3.4618 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
-3.8526 -1.9007 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
6.8644 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 -1.4882 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
6.1499 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 -0.6632 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
5.4355 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 -0.2507 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
4.7210 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 0.5743 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
4.0065 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 0.9868 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
3.2921 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 1.8118 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
2.5776 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 2.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4342 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 4.2868 0.0000 C 0 0 1 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
1.8631 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9948 3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 5.5243 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
-1.7092 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 4.2868 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 3.4618 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
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 2 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
19 22 1 4 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 24 1 0 0 0 0
28 25 2 0 0 0 0
29 26 2 0 0 0 0
30 27 2 0 0 0 0
28 31 1 4 0 0 0
29 32 1 4 0 0 0
30 33 1 4 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 41 1 0 0 0 0
45 42 1 0 0 0 0
46 43 1 0 0 0 0
47 44 1 0 0 0 0
48 45 1 0 0 0 0
49 46 1 0 0 0 0
50 47 1 0 0 0 0
51 48 1 0 0 0 0
54 52 1 0 0 0 0
54 53 1 0 0 0 0
55 49 1 0 0 0 0
56 50 1 0 0 0 0
57 51 1 0 0 0 0
58 55 2 0 0 0 0
59 56 2 0 0 0 0
60 57 2 0 0 0 0
61 52 1 0 0 0 0
61 55 1 0 0 0 0
62 53 1 0 0 0 0
62 56 1 0 0 0 0
54 63 1 6 0 0 0
63 57 1 0 0 0 0
54 64 1 6 0 0 0
M END
> <DATABASE_ID>
CDB000841
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25-30,54H,4-15,17-18,20-24,31-53H2,1-3H3/t54-/m0/s1
> <INCHI_KEY>
JTMWOTXEVWLTTO-XSMLMOGHSA-N
> <FORMULA>
C57H102O6
> <MOLECULAR_WEIGHT>
883.4162
> <EXACT_MASS>
882.767640996
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
116.73417892557264
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2,3-bis(octadec-9-enoyloxy)propyl octadeca-9,12-dienoate
> <ALOGPS_LOGP>
10.78
> <JCHEM_LOGP>
20.143873047666673
> <ALOGPS_LOGS>
-8.14
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
273.36269999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.42e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadec-9-enoyloxy)propyl octadeca-9,12-dienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB000841
> <GENERIC_NAME>
TG(18:1(9Z)/18:1(9Z)/18:2(9Z,12Z))[iso3]
$$$$