1-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol TG(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))
Mrv1652304062008352D
74 73 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
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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
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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
19.7482 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0341 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17.4949 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7807 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0666 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2416 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5275 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8133 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9883 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2742 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5600 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8459 -5.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1317 -4.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4176 -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
18.7511 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0370 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3228 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4978 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7837 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0695 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2445 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5304 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8162 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9912 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2771 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5629 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7379 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0238 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3096 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4846 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7705 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 -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
14.1189 -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
11.1515 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4374 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7232 -6.6227 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
6.0417 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3275 -7.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22 23 2 0 0 0 0
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73 74 1 0 0 0 0
M END
> <DATABASE_ID>
FDB110057
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC)(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C67H106O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,16-21,25-30,34,37-38,41,43,46-47,50,52,55,64H,4-7,9-10,12-15,22-24,31-33,35-36,39-40,42,44-45,48-49,51,53-54,56-63H2,1-3H3/b11-8-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,41-38-,46-43-,50-47-,55-52-/t64-/m0/s1
> <INCHI_KEY>
GNUHYPBVDNKKIX-YZFZNWNUSA-N
> <FORMULA>
C67H106O6
> <MOLECULAR_WEIGHT>
1007.579
> <EXACT_MASS>
1006.798941133
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
179
> <JCHEM_AVERAGE_POLARIZABILITY>
128.06318957694972
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
> <ALOGPS_LOGP>
10.18
> <JCHEM_LOGP>
21.694186444333333
> <ALOGPS_LOGS>
-8.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.567019803094368
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
328.30549999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.67e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(13Z,16Z)-docosa-13,16-dienoyloxy]-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propan-2-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB110057
> <GENERIC_NAME>
TG(20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))
$$$$