TG(16:1(9Z)/17:0/20:2(11Z,14Z))
Mrv1652304032008182D
63 62 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
16.8916 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1775 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4633 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7492 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0351 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3210 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6068 -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
15.2913 -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
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
12.5798 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8657 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1515 -6.6227 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
9.6123 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8982 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1841 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4700 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7558 -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 2 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
43 5 1 0 0 0 0
43 44 2 0 0 0 0
43 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 2 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0063455
> <DATABASE_NAME>
bmdb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,53H,4-15,17-18,20,22-23,26,28-52H2,1-3H3/b19-16-,24-21-,27-25-/t53-/m0/s1
> <INCHI_KEY>
UCRNOYAYVANCJQ-MXIXTBEMSA-N
> <FORMULA>
C56H102O6
> <MOLECULAR_WEIGHT>
871.426
> <EXACT_MASS>
870.767641004
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
164
> <JCHEM_AVERAGE_POLARIZABILITY>
115.26827691750094
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(heptadecanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
> <ALOGPS_LOGP>
10.81
> <JCHEM_LOGP>
20.061226039333334
> <ALOGPS_LOGS>
-8.12
> <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>
267.6451
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.67e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(heptadecanoyloxy)-3-[(9Z)-hexadec-9-enoyloxy]propyl (11Z,14Z)-icosa-11,14-dienoate
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0063455
> <GENERIC_NAME>
TG(16:1(9Z)/17:0/20:2(11Z,14Z))[iso6]
$$$$