Mrv0541 02251204062D
66 65 0 0 1 0 999 V2000
0.9732 -6.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -6.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -6.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 -5.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5346 -5.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 -6.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4431 -6.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 -7.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6324 -7.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 -8.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8216 -8.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0108 -9.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3767 -10.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2000 -10.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5659 -10.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3893 -10.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7552 -11.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2978 -12.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5785 -11.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9444 -12.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7677 -12.5099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1336 -13.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9569 -13.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3228 -14.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8654 -14.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1461 -14.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5121 -14.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3354 -14.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7013 -15.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5246 -15.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8905 -16.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7138 -16.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0797 -17.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9030 -17.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2689 -18.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8116 -18.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1775 -19.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0008 -19.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3667 -20.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1900 -20.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5559 -21.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3792 -21.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7451 -21.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5684 -21.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2251 -11.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0484 -11.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4143 -12.6155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5058 -11.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3291 -11.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7865 -10.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6098 -10.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0672 -9.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8905 -9.9747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3479 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1712 -9.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6286 -8.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4519 -8.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9093 -8.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5434 -7.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0008 -6.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6349 -5.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0923 -5.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7263 -4.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1837 -3.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5910 -12.5627 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
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 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 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 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
36 35 1 4 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
39 38 1 4 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
22 46 1 1 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
56 55 1 4 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
59 58 1 4 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
22 66 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027643
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCC=CCCCCC)(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C59H100O6/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/h16-21,25-28,30-32,34,56H,4-15,22-24,29,33,35-55H2,1-3H3/t56-/m1/s1
> <INCHI_KEY>
DODZUDCYRVWEOJ-LXXIDKMWSA-N
> <FORMULA>
C59H100O6
> <MOLECULAR_WEIGHT>
905.4217
> <EXACT_MASS>
904.751990932
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
117.90778378389402
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propyl icosa-8,11,14-trienoate
> <ALOGPS_LOGP>
10.63
> <JCHEM_LOGP>
19.94724540766667
> <ALOGPS_LOGS>
-8.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985382565
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
285.9145
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.97e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadeca-9,12-dienoyloxy)propyl icosa-8,11,14-trienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027643
> <GENERIC_NAME>
TG(18:2(9Z,12Z)/18:2(9Z,12Z)/20:3(8Z,11Z,14Z))[iso3]
$$$$