Mrv1652303302021272D
63 62 0 0 1 0 999 V2000
17.8376 -12.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5519 -13.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9809 -12.3200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1231 -11.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2664 -15.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6953 -13.5576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6928 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9784 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4072 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2639 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5494 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1218 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8350 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8361 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1205 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5507 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4061 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2653 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6941 -19.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6941 -18.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9796 -20.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4085 -18.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9796 -20.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4085 -17.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6915 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9796 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2653 -21.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1231 -17.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2653 -22.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1231 -16.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9772 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6941 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5507 -22.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8376 -16.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2626 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4085 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5507 -23.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8376 -15.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5481 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1231 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8361 -23.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5519 -14.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2664 -12.7324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5519 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2664 -13.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8388 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5532 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1244 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2676 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4098 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9823 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6953 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6967 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4111 -12.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1255 -12.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1255 -11.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8401 -11.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1255 -9.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1255 -9.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4111 -8.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8401 -10.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4111 -7.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6967 -7.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
1 44 1 0 0 0 0
2 42 1 0 0 0 0
2 45 1 0 0 0 0
43 3 1 6 0 0 0
3 52 1 0 0 0 0
4 40 2 0 0 0 0
5 42 2 0 0 0 0
6 52 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
38 42 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
47 49 1 0 0 0 0
48 50 1 0 0 0 0
49 51 1 0 0 0 0
50 52 1 0 0 0 0
51 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 61 2 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
59 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0005388
> <DATABASE_NAME>
bmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H106O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,54H,4-16,18-19,21-25,27-28,30-53H2,1-3H3/b20-17-,29-26-/t54-/m1/s1
> <INCHI_KEY>
KWUMWJZHUAQZMT-IEHWOXSQSA-N
> <FORMULA>
C57H106O6
> <MOLECULAR_WEIGHT>
887.4479
> <EXACT_MASS>
886.798941124
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
169
> <JCHEM_AVERAGE_POLARIZABILITY>
119.48148564497114
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate
> <ALOGPS_LOGP>
10.77
> <JCHEM_LOGP>
20.867716361000003
> <ALOGPS_LOGS>
-8.05
> <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>
271.1295
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.92e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl icosanoate
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0005388
> <GENERIC_NAME>
TG(16:0/18:2(9Z,12Z)/20:0)[iso6]
> <SYNONYMS>
1-palmitoyl-2-linoleoyl-3-arachidonyl-glycerol; TAG(16:0/18:2/20:0); TAG(16:0/18:2n6/20:0); TAG(16:0/18:2w6/20:0); TAG(54:2); TG(16:0/18:2/20:0); TG(16:0/18:2n6/20:0); TG(16:0/18:2w6/20:0); TG(54:2); Tracylglycerol(16:0/18:2/20:0); Tracylglycerol(16:0/18:2n6/20:0); Tracylglycerol(16:0/18:2w6/20:0); Tracylglycerol(54:2); Triacylglycerol; Triglyceride
$$$$