Mrv1652305221922232D
49 48 0 0 1 0 999 V2000
14.6471 -4.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -5.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5381 -5.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 -4.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1918 -5.7065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9186 -4.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0829 -6.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0276 -3.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7366 -7.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7903 -3.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4993 -6.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8992 -2.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1530 -7.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9157 -6.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0247 -6.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5336 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7874 -5.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8963 -4.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2426 -4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3516 -3.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6978 -3.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9351 -3.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2814 -2.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6037 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5187 -3.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 -1.6177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8650 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0202 -2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9739 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7829 -1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3202 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8918 -0.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5575 -1.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6545 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6157 -2.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4873 -1.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7247 -1.3660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9038 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3082 -1.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8530 -2.4983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0127 -0.4225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1993 -1.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1411 -1.5548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0709 -0.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3784 -1.8693 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 2 0 0 0 0
8 6 1 0 0 0 0
7 9 1 4 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 2 0 0 0 0
14 12 2 0 0 0 0
13 15 1 4 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
19 20 1 4 0 0 0
21 20 1 0 0 0 0
22 21 2 0 0 0 0
23 18 2 0 0 0 0
22 24 1 4 0 0 0
25 24 1 0 0 0 0
23 26 1 4 0 0 0
27 25 2 0 0 0 0
28 26 1 0 0 0 0
27 29 1 4 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 2 0 0 0 0
34 32 1 0 0 0 0
33 35 1 4 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
41 39 1 0 0 0 0
41 40 1 0 0 0 0
42 37 1 0 0 0 0
43 38 1 0 0 0 0
44 39 1 0 0 0 0
45 42 2 0 0 0 0
46 43 2 0 0 0 0
47 40 1 0 0 0 0
47 42 1 0 0 0 0
41 48 1 1 0 0 0
48 43 1 0 0 0 0
41 49 1 1 0 0 0
M END
> <DATABASE_ID>
FDB024963
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](CO)(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,25,27,31,33,41,44H,3-4,6,8-10,15-16,20,24,26,28-30,32,34-40H2,1-2H3/t41-/m0/s1
> <INCHI_KEY>
DRFDMHPDWWUHIS-RWYGWLOXSA-N
> <FORMULA>
C43H68O5
> <MOLECULAR_WEIGHT>
664.997
> <EXACT_MASS>
664.506675286
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
116
> <JCHEM_AVERAGE_POLARIZABILITY>
80.7356304772807
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(octadeca-9,12-dienoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate
> <ALOGPS_LOGP>
8.66
> <JCHEM_LOGP>
12.664269848666665
> <ALOGPS_LOGS>
-7.56
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5777840089503
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772744851383
> <JCHEM_POLAR_SURFACE_AREA>
72.83
> <JCHEM_REFRACTIVITY>
213.43970000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.83e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-(octadeca-9,12-dienoyloxy)propyl docosa-4,7,10,13,16,19-hexaenoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024963
> <GENERIC_NAME>
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/0:0)
$$$$