Mrv1652303302021382D
78 77 0 0 1 0 999 V2000
-2.8357 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0831 5.4627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9757 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0562 3.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9272 4.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5994 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4325 3.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1476 4.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3789 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5240 4.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0026 0.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0293 3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6799 5.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7821 0.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7502 3.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0563 6.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4058 0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2767 6.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2499 -0.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1534 3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1208 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4703 -1.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 2.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3412 4.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3144 -1.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5566 2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1853 4.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5349 -2.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0889 4.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8090 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 4.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9112 -1.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6531 2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0243 5.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1317 -1.8285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8735 2.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 4.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5080 -1.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2499 3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4275 4.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6639 -0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4703 2.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0512 4.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0403 0.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8467 3.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8307 4.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1962 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0671 3.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4543 4.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5726 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0403 3.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6371 4.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2607 3.5724 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4435 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2339 4.3825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7285 2.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5994 4.3825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3898 5.1926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5080 2.4922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6639 3.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8575 3.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1048 2.7622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2122 7.0829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1853 0.3318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.6531 6.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.8735 -1.2884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6211 1.6820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7176 5.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9380 -2.3686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1802 2.2221 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4058 3.8424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3789 -2.9087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9757 -2.6387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7285 -1.5585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4166 4.3825 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
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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
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12 9 1 0 0 0 0
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15 12 1 0 0 0 0
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17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 2 0 0 0 0
21 18 2 0 0 0 0
22 19 1 0 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 28 1 0 0 0 0
30 26 2 0 0 0 0
31 27 2 0 0 0 0
32 29 1 0 0 0 0
33 30 1 0 0 0 0
34 32 1 0 0 0 0
35 31 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 2 0 0 0 0
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48 45 1 0 0 0 0
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50 47 1 0 0 0 0
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58 52 1 0 0 0 0
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60 57 2 0 0 0 0
61 58 2 0 0 0 0
62 59 2 0 0 0 0
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63 57 1 0 0 0 0
64 55 1 0 0 0 0
64 58 1 0 0 0 0
56 65 1 6 0 0 0
65 59 1 0 0 0 0
66 17 1 0 0 0 0
67 18 1 0 0 0 0
68 20 1 0 0 0 0
69 21 1 0 0 0 0
70 25 1 0 0 0 0
71 26 1 0 0 0 0
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74 30 1 0 0 0 0
75 31 1 0 0 0 0
76 38 1 0 0 0 0
77 41 1 0 0 0 0
56 78 1 6 0 0 0
M END
> <DATABASE_ID>
CDB002471
> <DATABASE_NAME>
CDB
> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC)OC(=O)CCCC\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h17-18,20-21,25-28,30-31,38,41,56H,4-16,19,22-24,29,32-37,39-40,42-55H2,1-3H3/b20-17-,21-18-,28-25-,30-26-,31-27-,41-38-/t56-/m1/s1
> <INCHI_KEY>
PYHHMOTVUBGCGU-KDBYXRCCSA-N
> <FORMULA>
C59H102O6
> <MOLECULAR_WEIGHT>
907.459
> <EXACT_MASS>
906.767641004
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
167
> <JCHEM_AVERAGE_POLARIZABILITY>
118.36415305250677
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate
> <ALOGPS_LOGP>
10.75
> <JCHEM_LOGP>
20.30916706433333
> <ALOGPS_LOGS>
-8.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658686010866605
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
284.7979
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.04e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002471
> <GENERIC_NAME>
TG(20:1(11Z)/18:3(6Z,9Z,12Z)/18:2(9Z,12Z))
$$$$