TG(16:0/18:0/18:3(9Z,12Z,15Z))
Mrv1652303302020202D
62 61 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
14.1460 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4318 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7177 -5.3710 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
15.2913 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5771 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8630 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1489 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4347 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7206 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0065 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2923 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5782 -8.1446 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
14.0081 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2939 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5798 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7548 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0406 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3265 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5015 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7873 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0732 -6.6227 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
25 6 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
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
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 5 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 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0063406
> <DATABASE_NAME>
bmdb
> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H100O6/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/h7,10,16,19,25,27,52H,4-6,8-9,11-15,17-18,20-24,26,28-51H2,1-3H3/b10-7-,19-16-,27-25-/t52-/m0/s1
> <INCHI_KEY>
QRLNWUKVSNTXQG-VWMLCLGZSA-N
> <FORMULA>
C55H100O6
> <MOLECULAR_WEIGHT>
857.399
> <EXACT_MASS>
856.75199094
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
114.20646401542356
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <ALOGPS_LOGP>
10.81
> <JCHEM_LOGP>
19.616657374333336
> <ALOGPS_LOGS>
-8.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366684
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
263.0441
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.92e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0063406
> <GENERIC_NAME>
TG(16:0/18:0/18:3(9Z,12Z,15Z))[iso6]
$$$$