Mrv1652310061801542D
64 63 0 0 1 0 999 V2000
3.7638 -12.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 10.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 -11.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 9.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 9.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 8.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 -10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 8.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 -9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 7.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 -8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 6.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 -8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 5.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6217 -7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6217 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 5.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 4.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 -5.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 4.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1927 -4.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 3.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -3.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 3.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -3.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 2.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 1.8198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -0.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -0.2427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9059 -1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 -1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -1.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4783 -1.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 0.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 -1.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 -1.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 0.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 -8.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6664 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 7.1823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 5.5323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3362 -8.0802 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3362 -6.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3349 -1.0677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 2 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
22 19 1 0 0 0 0
23 20 2 0 0 0 0
24 22 1 0 0 0 0
25 24 2 0 0 0 0
26 23 1 0 0 0 0
27 25 1 0 0 0 0
28 21 1 0 0 0 0
29 27 1 0 0 0 0
30 26 1 0 0 0 0
31 28 1 0 0 0 0
32 29 1 0 0 0 0
33 30 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 41 1 0 0 0 0
45 42 1 0 0 0 0
48 46 1 0 0 0 0
48 47 1 0 0 0 0
49 43 1 0 0 0 0
50 44 1 0 0 0 0
51 45 1 0 0 0 0
52 49 2 0 0 0 0
53 50 2 0 0 0 0
54 51 2 0 0 0 0
55 46 1 0 0 0 0
55 49 1 0 0 0 0
56 47 1 0 0 0 0
56 50 1 0 0 0 0
48 57 1 6 0 0 0
57 51 1 0 0 0 0
58 15 1 0 0 0 0
59 18 1 0 0 0 0
60 20 1 0 0 0 0
61 23 1 0 0 0 0
62 24 1 0 0 0 0
63 25 1 0 0 0 0
48 64 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0033341
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CCCC)=C(/[H])CCCCCCCC(=O)OC[C@]([H])(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)OC(=O)CCCCCCC\C([H])=C(\[H])CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15,18,20,23-25,48H,4-14,16-17,19,21-22,26-47H2,1-3H3/b18-15-,23-20-,25-24-/t48-/m1/s1
> <INCHI_KEY>
ZIGMEVARAPDBLA-ZOFBRCOOSA-N
> <FORMULA>
C51H92O6
> <MOLECULAR_WEIGHT>
801.2726
> <EXACT_MASS>
800.689390676
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
104.14558459771463
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
> <ALOGPS_LOGP>
10.63
> <JCHEM_LOGP>
17.838382714333335
> <ALOGPS_LOGS>
-8.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.5658679853667286
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
244.64010000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.85e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(9Z)-tetradec-9-enoyloxy]propyl (9Z)-octadec-9-enoate
> <JCHEM_VEBER_RULE>
0
$$$$