TG(15:0/16:1(9Z)/20:0)
Mrv1652304032016472D
60 59 0 0 0 0 999 V2000
24.1446 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1834 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2219 -6.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1445 -5.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2605 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1831 -8.1455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5460 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5460 -5.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8319 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1178 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4036 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6895 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9754 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2613 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5472 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8330 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1189 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4048 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6907 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9766 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2624 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5483 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4686 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4686 -9.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7544 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0403 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3262 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6121 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8980 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1838 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4697 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7556 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9306 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2165 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5024 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7882 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0741 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3600 -8.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6459 -8.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4300 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4300 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7159 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0018 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2876 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5735 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8594 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1453 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4311 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7170 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0029 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2888 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5747 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8605 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1464 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4323 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7182 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0041 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2899 -5.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5758 -4.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8617 -5.3708 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
4 40 1 0 0 0 0
7 5 1 0 0 0 0
6 23 1 0 0 0 0
7 8 2 0 0 0 0
7 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 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
23 24 2 0 0 0 0
23 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
32 33 2 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 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
40 41 2 0 0 0 0
40 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
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
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
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>
FDB097975
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C54H102O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h20,23,51H,4-19,21-22,24-50H2,1-3H3/b23-20-/t51-/m1/s1
> <INCHI_KEY>
VCVDKBBECJTNHK-FECCDXIYSA-N
> <FORMULA>
C54H102O6
> <MOLECULAR_WEIGHT>
847.404
> <EXACT_MASS>
846.767641004
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
114.00046223744387
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl icosanoate
> <ALOGPS_LOGP>
10.70
> <JCHEM_LOGP>
19.895932022666667
> <ALOGPS_LOGS>
-7.89
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
256.2099
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl icosanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB097975
> <GENERIC_NAME>
TG(15:0/16:1(9Z)/20:0)[iso6]
$$$$