Mrv1652303302021372D
65 64 0 0 1 0 999 V2000
18.2517 -8.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3952 -8.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9662 -9.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5373 -7.4856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6807 -11.1982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1097 -9.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9649 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2504 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6793 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5359 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3939 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8215 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1082 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1071 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9635 -10.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2491 -11.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9635 -9.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5373 -13.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8229 -13.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8229 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2491 -12.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5359 -16.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2504 -15.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5373 -12.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6781 -9.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8229 -14.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8215 -15.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9649 -16.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3924 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5346 -12.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2517 -12.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9676 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1082 -14.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2530 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1071 -16.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6793 -15.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6781 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6821 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5387 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2517 -11.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5346 -13.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3965 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6807 -8.7232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5373 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1082 -15.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3924 -15.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3939 -16.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8241 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9662 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6807 -9.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1110 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9662 -10.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1097 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8201 -13.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6781 -16.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8255 -8.7232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5400 -8.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5400 -7.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2545 -7.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5400 -5.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5400 -5.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8255 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2545 -6.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8255 -3.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1110 -3.3606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 44 1 0 0 0 0
1 49 1 0 0 0 0
43 2 1 6 0 0 0
2 53 1 0 0 0 0
3 50 1 0 0 0 0
3 52 1 0 0 0 0
4 44 2 0 0 0 0
5 52 2 0 0 0 0
6 53 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 20 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 21 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
19 26 1 0 0 0 0
20 44 1 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
24 31 1 0 0 0 0
25 37 1 0 0 0 0
26 33 1 0 0 0 0
27 35 1 0 0 0 0
28 36 1 0 0 0 0
29 37 2 0 0 0 0
30 41 1 0 0 0 0
31 40 1 0 0 0 0
32 34 1 0 0 0 0
32 38 1 0 0 0 0
33 45 1 0 0 0 0
34 39 1 0 0 0 0
35 46 1 0 0 0 0
36 47 1 0 0 0 0
38 42 1 0 0 0 0
39 48 1 0 0 0 0
40 52 1 0 0 0 0
41 54 1 0 0 0 0
42 51 1 0 0 0 0
43 49 1 0 0 0 0
43 50 1 0 0 0 0
45 47 2 0 0 0 0
46 55 1 0 0 0 0
48 53 1 0 0 0 0
51 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 63 2 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
61 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
M END
> <DATABASE_ID>
CDB002457
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C59H106O6/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/h18,21,25-28,30-31,56H,4-17,19-20,22-24,29,32-55H2,1-3H3/b21-18-,28-25-,30-26-,31-27-/t56-/m1/s1
> <INCHI_KEY>
YONCDTJKIZDSKQ-IYASBODOSA-N
> <FORMULA>
C59H106O6
> <MOLECULAR_WEIGHT>
911.4693
> <EXACT_MASS>
910.798941124
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
120.23263440327571
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate
> <ALOGPS_LOGP>
10.80
> <JCHEM_LOGP>
21.03301037766667
> <ALOGPS_LOGS>
-8.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
282.5647
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.45e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-[(9Z)-octadec-9-enoyloxy]-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl (11Z)-icos-11-enoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB002457
> <GENERIC_NAME>
TG(20:1(11Z)/18:2(9Z,12Z)/18:1(9Z))
$$$$