1-(11Z-hexadecenoyl)-2-nonacosanoyl-sn-glycerol DG(16:1(11Z)/29:0/0:0)
Mrv1652307071619142D
54 53 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
15.4633 -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
9.5782 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8640 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1499 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4358 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7216 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0075 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2934 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5792 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8651 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 -8.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4368 -8.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 -8.5577 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 2 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
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
M END
> <DATABASE_ID>
MMDBc0044795
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](CO)(COC(=O)CCCCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H92O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-48(51)53-46(44-49)45-52-47(50)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h10,12,46,49H,3-9,11,13-45H2,1-2H3/b12-10-/t46-/m1/s1
> <INCHI_KEY>
LVWOGVIKSZVTPU-WOQVGTDNSA-N
> <FORMULA>
C48H92O5
> <MOLECULAR_WEIGHT>
749.259
> <EXACT_MASS>
748.694476062
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
145
> <JCHEM_AVERAGE_POLARIZABILITY>
102.62714639611934
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-[(11Z)-hexadec-11-enoyloxy]-3-hydroxypropan-2-yl nonacosanoate
> <ALOGPS_LOGP>
10.89
> <JCHEM_LOGP>
17.420564770333332
> <ALOGPS_LOGS>
-7.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
228.62849999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(11Z)-hexadec-11-enoyloxy]-3-hydroxypropan-2-yl nonacosanoate
> <JCHEM_VEBER_RULE>
0
$$$$