TG(18:0/16:1(9Z)/16:1(9Z))
Mrv1652304202021452D
60 59 0 0 0 0 999 V2000
24.1437 -6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1826 -7.0350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2214 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1436 -5.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2601 -7.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4325 -8.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9378 -8.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4292 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4292 -4.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7151 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0010 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2868 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5727 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8586 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1445 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4304 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7162 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0021 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2880 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5739 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8597 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1456 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4315 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7174 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0033 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2891 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7180 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7180 -9.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0039 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2898 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5756 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8615 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1474 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4333 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7192 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0050 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1800 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4659 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7518 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0377 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3235 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6094 -8.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8953 -8.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5457 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5457 -5.8511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8316 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1175 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4033 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6892 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9751 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2610 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5469 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8327 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0077 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2936 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5795 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8654 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1512 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4371 -7.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7230 -6.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
2 7 1 1 0 0 0
44 5 1 0 0 0 0
27 6 1 0 0 0 0
4 8 1 0 0 0 0
8 9 2 0 0 0 0
8 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 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 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 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
27 28 2 0 0 0 0
27 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
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 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
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
44 45 2 0 0 0 0
44 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
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
M END
> <DATABASE_ID>
FDB112345
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20-21,23-24,50H,4-19,22,25-49H2,1-3H3/b23-20-,24-21-/t50-/m1/s1
> <INCHI_KEY>
QEZWFCZNHWUARW-XQCAQTCHSA-N
> <FORMULA>
C53H98O6
> <MOLECULAR_WEIGHT>
831.3416
> <EXACT_MASS>
830.736340868
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
157
> <JCHEM_AVERAGE_POLARIZABILITY>
110.86628790099613
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl octadecanoate
> <ALOGPS_LOGP>
10.72
> <JCHEM_LOGP>
19.089441701000002
> <ALOGPS_LOGS>
-8.06
> <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>
252.72550000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.26e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-bis[(9Z)-hexadec-9-enoyloxy]propyl octadecanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB112345
> <GENERIC_NAME>
TG(18:0/16:1(9Z)/16:1(9Z))
$$$$