Mrv1533005141512262D
53 53 0 0 0 0 999 V2000
-10.4901 -6.8214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3954 -6.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6384 -5.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5437 -4.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7867 -4.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6920 -3.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9350 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8403 -2.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0832 -2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4208 -2.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6637 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2442 -2.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5818 -3.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8247 -2.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1623 -3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4052 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7428 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8374 -4.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0143 -3.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6767 -3.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4338 -3.2153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 -3.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 -3.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5158 -3.8710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 -2.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7050 -2.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3675 -2.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1245 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7870 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5441 -2.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2065 -3.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9636 -2.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0582 -1.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8153 -1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9099 -0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6670 -0.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7616 0.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5187 0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6133 1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5284 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 -1.9040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9606 -1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2982 -0.5927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 0.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7177 -0.7567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 -1.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5694 0.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 1.3742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2696 0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 1.5381 0.0000 O 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 1 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 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 2 0 0 0 0
18 20 1 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
24 25 2 0 0 0 0
24 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
31 30 1 4 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
34 33 1 4 0 0 0
34 35 2 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
22 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
43 48 1 0 0 0 0
48 49 1 0 0 0 0
47 50 1 0 0 0 0
46 51 1 0 0 0 0
45 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030218
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H74O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11-14,17-19,22,36-37,40-44,47-49H,3-10,15-16,20-21,23-35H2,1-2H3
> <INCHI_KEY>
DJVQAKQVQXIHEL-UHFFFAOYSA-N
> <FORMULA>
C43H74O10
> <MOLECULAR_WEIGHT>
751.055
> <EXACT_MASS>
750.528198583
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
90.37951315947436
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(hexadeca-7,10-dienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadeca-9,12-dienoate
> <ALOGPS_LOGP>
7.52
> <JCHEM_LOGP>
9.67370883966667
> <ALOGPS_LOGS>
-5.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.200206016280394
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21085705828492
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223250415
> <JCHEM_POLAR_SURFACE_AREA>
151.98
> <JCHEM_REFRACTIVITY>
213.7806
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.83e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(hexadeca-7,10-dienoyloxy)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl octadeca-9,12-dienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030218
> <GENERIC_NAME>
1-18:2-2-16:2-monogalactosyldiacylglycerol
$$$$