TG(13:0/16:1(9Z)/20:0)
Mrv1652304032016412D
59 58 0 0 1 0 999 V2000
24.1443 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1832 -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
24.1442 -5.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2606 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4330 -8.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9384 -8.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7156 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0015 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2873 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5732 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8591 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1450 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4308 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7167 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0025 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2884 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5742 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8601 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7185 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7185 -9.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.0044 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2902 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5761 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8620 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1478 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4337 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7196 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0054 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1804 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4662 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7521 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0380 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3239 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6097 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8956 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5462 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5462 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8320 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1179 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4038 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6897 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9755 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2614 -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
14.8331 -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
9.8341 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1200 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4058 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6917 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9776 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
4 8 1 0 0 0 0
5 3 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
22 6 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 2 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 1 0 0 0 0
37 38 1 0 0 0 0
39 5 1 0 0 0 0
39 40 2 0 0 0 0
39 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
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
M END
> <DATABASE_ID>
FDB097954
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h20,23,49H,4-19,21-22,24-48H2,1-3H3/b23-20-/t49-/m0/s1
> <INCHI_KEY>
RKHRZOFBRXROOF-ZCXHGMKPSA-N
> <FORMULA>
C52H98O6
> <MOLECULAR_WEIGHT>
819.35
> <EXACT_MASS>
818.736340876
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
109.7585972022211
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tridecanoyloxy)propyl icosanoate
> <ALOGPS_LOGP>
10.67
> <JCHEM_LOGP>
19.006794692666666
> <ALOGPS_LOGS>
-7.87
> <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>
247.00790000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-(tridecanoyloxy)propyl icosanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB097954
> <GENERIC_NAME>
TG(13:0/16:1(9Z)/20:0)[iso6]
$$$$