Mrv1652303302020052D
62 61 0 0 1 0 999 V2000
6.9552 -15.0402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 -15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2472 -15.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7170 -16.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5392 -16.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0091 -16.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8313 -16.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3011 -17.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1233 -17.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5932 -18.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4154 -18.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8852 -18.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7074 -18.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1772 -19.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9995 -19.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4693 -19.9907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1169 -20.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2915 -19.9229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7613 -20.6010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5835 -20.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9359 -19.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7581 -19.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2280 -20.3976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1105 -18.9735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9327 -18.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2851 -18.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1073 -18.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4597 -17.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2819 -17.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6342 -16.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4565 -16.4643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8088 -15.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6310 -15.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1009 -16.3287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9231 -16.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3929 -16.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2151 -16.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6850 -17.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5072 -17.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9770 -18.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4090 -21.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5867 -21.4148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2344 -22.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7042 -22.8389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4122 -22.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0598 -22.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2376 -23.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8852 -23.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0630 -23.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7106 -24.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8884 -24.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5360 -25.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7138 -25.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3615 -26.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8313 -26.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4789 -27.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9487 -28.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7710 -28.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2408 -28.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0630 -28.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4154 -28.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1137 -19.8550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
19 18 1 6 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
33 32 1 4 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
19 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 51 1 4 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
55 54 1 4 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
58 57 1 4 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
19 62 1 1 0 0 0
M END
> <DATABASE_ID>
CDB001132
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-52(61-55(58)49-46-43-40-37-34-29-24-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,52H,4-6,8-9,11-15,17-18,21-22,24,26,28-51H2,1-3H3/t52-/m0/s1
> <INCHI_KEY>
WHSFIEHFDFUDFT-MPLRIKRWSA-N
> <FORMULA>
C55H98O6
> <MOLECULAR_WEIGHT>
855.363
> <EXACT_MASS>
854.736340868
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
113.31636534564821
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-(octadec-11-enoyloxy)propyl octadeca-9,12,15-trienoate
> <ALOGPS_LOGP>
10.77
> <JCHEM_LOGP>
19.254735717666666
> <ALOGPS_LOGS>
-8.11
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
264.1607
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.67e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(hexadecanoyloxy)-3-(octadec-11-enoyloxy)propyl octadeca-9,12,15-trienoate
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001132
> <GENERIC_NAME>
TG(18:1(11Z)/16:0/18:3(9Z,12Z,15Z))[iso6]
$$$$