Mrv1652305221921222D
62 61 0 0 1 0 999 V2000
12.3374 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6677 5.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0954 -11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6230 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9533 5.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0954 -10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9085 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2388 5.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 -10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1940 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5243 5.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 -9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4796 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8099 5.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 -8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7651 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0954 5.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0506 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 5.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3362 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 5.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6217 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 5.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6217 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 4.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 4.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 -5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 3.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 2.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 1.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 2.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 1.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -0.2427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9059 -1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 -1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -1.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -1.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 0.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -1.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -1.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 0.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -1.0677 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 2 0 0 0 0
21 18 1 0 0 0 0
19 22 1 4 0 0 0
20 23 1 4 0 0 0
24 21 2 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 25 2 0 0 0 0
28 26 2 0 0 0 0
24 29 1 4 0 0 0
27 30 1 4 0 0 0
28 31 1 4 0 0 0
32 29 1 0 0 0 0
33 30 1 0 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
52 50 1 0 0 0 0
52 51 1 0 0 0 0
53 47 1 0 0 0 0
54 48 1 0 0 0 0
55 49 1 0 0 0 0
56 53 2 0 0 0 0
57 54 2 0 0 0 0
58 55 2 0 0 0 0
59 50 1 0 0 0 0
59 53 1 0 0 0 0
60 51 1 0 0 0 0
60 54 1 0 0 0 0
52 61 1 6 0 0 0
61 55 1 0 0 0 0
52 62 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023722
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCC=CCCCCCC)(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-28,52H,4-15,18,22-23,29-51H2,1-3H3/t52-/m1/s1
> <INCHI_KEY>
CQZAAIKPSLHIBC-OIVUAWODSA-N
> <FORMULA>
C55H96O6
> <MOLECULAR_WEIGHT>
853.3471
> <EXACT_MASS>
852.720690804
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
109.87782521759007
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-(hexadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
> <ALOGPS_LOGP>
10.65
> <JCHEM_LOGP>
18.892814061000003
> <ALOGPS_LOGS>
-8.05
> <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>
265.27729999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
49
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.61e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(hexadec-9-enoyloxy)-3-(octadeca-9,12-dienoyloxy)propan-2-yl octadeca-9,12-dienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023722
> <GENERIC_NAME>
TG(16:1(9Z)/18:2(9Z,12Z)/18:2(9Z,12Z))[iso3]
$$$$