Mrv0541 02241223052D
61 60 0 0 1 0 999 V2000
16.7319 -13.8337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1515 -13.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3692 -12.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7888 -11.8652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9908 -12.0746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0064 -11.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4261 -10.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6437 -9.6873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0634 -9.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2810 -8.3051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7007 -7.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9183 -6.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3379 -6.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5556 -5.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9752 -4.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1928 -4.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8301 -2.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5299 -13.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7475 -12.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5455 -12.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1258 -13.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7631 -11.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5611 -11.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7787 -10.8181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5767 -10.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7943 -9.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5923 -9.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8099 -8.8077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6079 -8.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8255 -7.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6235 -7.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8411 -6.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6391 -6.5879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8567 -5.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6547 -5.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8724 -4.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6703 -4.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8880 -3.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6859 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9036 -2.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5142 -14.6295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7163 -14.8389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1359 -14.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4986 -15.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7007 -15.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4830 -16.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6850 -16.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4674 -17.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6694 -17.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4518 -18.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6538 -18.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4362 -19.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0165 -20.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7989 -21.0376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0009 -21.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7833 -22.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9853 -22.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7677 -23.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9697 -23.2574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7521 -24.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 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
1 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 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
1 42 1 6 0 0 0
42 43 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 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 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
M END
> <DATABASE_ID>
MMDBc0033338
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h25,28,52H,4-24,26-27,29-51H2,1-3H3/b28-25-/t52-/m1/s1
> <INCHI_KEY>
HXIVIMYSQNCVFF-OCXGAJDGSA-N
> <FORMULA>
C55H104O6
> <MOLECULAR_WEIGHT>
861.4107
> <EXACT_MASS>
860.78329106
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
116.79963913360741
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl icosanoate
> <ALOGPS_LOGP>
10.71
> <JCHEM_LOGP>
20.34050068766667
> <ALOGPS_LOGS>
-7.89
> <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>
260.8109
> <JCHEM_ROTATABLE_BOND_COUNT>
53
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.10e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(tetradecanoyloxy)propyl icosanoate
> <JCHEM_VEBER_RULE>
0
$$$$