Mrv1652305221922112D
53 52 0 0 1 0 999 V2000
0.3908 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8249 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1053 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1105 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8198 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1105 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8249 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2487 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8249 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5394 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6776 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2539 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3921 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9684 -0.1618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1066 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6828 -0.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8211 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6828 -1.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5355 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6789 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3973 -1.8118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3934 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3973 -2.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1079 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6828 -3.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8224 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6828 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5368 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9684 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2513 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2539 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9658 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5394 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6802 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8249 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3947 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1105 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1092 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2526 -5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9671 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2526 -4.2868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3960 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8237 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5381 -5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3960 -3.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8237 -5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6815 -4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5381 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9671 -4.6993 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 2 0 0 0 0
9 7 1 0 0 0 0
8 10 1 4 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 2 0 0 0 0
15 13 1 0 0 0 0
14 16 1 4 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 2 0 0 0 0
20 18 2 0 0 0 0
19 21 1 4 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
20 25 1 4 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 2 0 0 0 0
30 28 1 0 0 0 0
29 31 1 4 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 2 0 0 0 0
36 34 1 0 0 0 0
35 37 1 4 0 0 0
38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
41 39 1 0 0 0 0
42 40 1 0 0 0 0
45 43 1 0 0 0 0
45 44 1 0 0 0 0
46 41 1 0 0 0 0
47 42 1 0 0 0 0
48 43 1 0 0 0 0
49 46 2 0 0 0 0
50 47 2 0 0 0 0
51 44 1 0 0 0 0
51 46 1 0 0 0 0
45 52 1 1 0 0 0
52 47 1 0 0 0 0
45 53 1 1 0 0 0
M END
> <DATABASE_ID>
FDB024780
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](CO)(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C47H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,29,33,35,45,48H,3-5,7,9-11,13,15-16,21-26,28,30-32,34,36-44H2,1-2H3/t45-/m0/s1
> <INCHI_KEY>
RBLNKGWUAWKJKU-GWHBCOKCSA-N
> <FORMULA>
C47H80O5
> <MOLECULAR_WEIGHT>
725.1351
> <EXACT_MASS>
724.60057567
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
93.66569004709181
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(icosa-5,8,11,14,17-pentaenoyloxy)propan-2-yl tetracos-15-enoate
> <ALOGPS_LOGP>
10.37
> <JCHEM_LOGP>
15.166387821999999
> <ALOGPS_LOGS>
-7.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010567285
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772737778694
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
229.61050000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.06e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(icosa-5,8,11,14,17-pentaenoyloxy)propan-2-yl tetracos-15-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024780
> <GENERIC_NAME>
DG(20:5(5Z,8Z,11Z,14Z,17Z)/24:1(15Z)/0:0)
$$$$