Mrv1652305221921292D
57 60 0 0 1 0 999 V2000
17.0724 -5.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4502 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7872 -1.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3053 -2.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6244 -6.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4314 -6.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9834 -6.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7904 -6.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0453 -5.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8523 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1072 -4.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5552 -4.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8101 -3.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2581 -2.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4511 -2.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8991 -2.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0921 -2.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5401 -1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7950 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2430 -0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4360 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8840 -0.0873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0770 -0.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3068 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8221 -1.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6364 -3.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8294 -4.0835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2509 -4.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0579 -4.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4012 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9803 -2.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5942 -1.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1733 -2.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6983 -2.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4502 -2.9519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8913 -3.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9532 -2.1712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2774 -3.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1647 -3.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4704 -3.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5323 -2.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0151 -1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3393 -2.5142 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9184 -3.0288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4631 -0.6019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7602 -1.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -2.5394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5052 -2.7843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0224 -4.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4728 -3.8137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7253 -2.8573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0843 -3.2988 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 1 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
9 10 1 4 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
12 13 1 4 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
15 16 1 4 0 0 0
17 16 1 0 0 0 0
18 17 2 0 0 0 0
18 19 1 4 0 0 0
20 19 1 0 0 0 0
21 20 2 0 0 0 0
21 22 1 4 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
24 25 1 4 0 0 0
27 26 1 0 0 0 0
28 26 1 0 0 0 0
29 25 1 0 0 0 0
31 30 1 0 0 0 0
33 32 1 0 0 0 0
36 34 1 0 0 0 0
37 35 1 0 0 0 0
39 2 1 0 0 0 0
39 3 1 0 0 0 0
39 27 1 0 0 0 0
40 4 1 1 0 0 0
40 28 1 0 0 0 0
41 30 2 0 0 0 0
41 38 1 0 0 0 0
42 34 1 0 0 0 0
42 38 1 0 0 0 0
43 31 1 0 0 0 0
44 32 1 0 0 0 0
44 40 1 0 0 0 0
45 33 1 0 0 0 0
45 43 1 0 0 0 0
46 35 1 0 0 0 0
46 43 1 0 0 0 0
47 29 1 0 0 0 0
48 5 1 6 0 0 0
48 36 1 0 0 0 0
48 41 1 0 0 0 0
48 46 1 0 0 0 0
49 6 1 6 0 0 0
49 37 1 0 0 0 0
49 44 1 0 0 0 0
49 45 1 0 0 0 0
50 47 2 0 0 0 0
42 51 1 6 0 0 0
51 47 1 0 0 0 0
40 52 1 6 0 0 0
42 53 1 1 0 0 0
54 43 1 0 0 0 0
55 44 1 0 0 0 0
56 45 1 0 0 0 0
57 46 1 0 0 0 0
M END
> <DATABASE_ID>
FDB024048
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](C)(CCCC(C)C)C1([H])CCC2([H])C3([H])CC=C4C[C@]([H])(CC[C@]4(C)C3([H])CC[C@]12C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C49H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h8-9,11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7,10,13,16,19,22,25-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1
> <INCHI_KEY>
VOEVEGPMRIYYKC-KNEWWSHNSA-N
> <FORMULA>
C49H76O2
> <MOLECULAR_WEIGHT>
697.1265
> <EXACT_MASS>
696.584531676
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
89.92934319695445
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl docosa-4,7,10,13,16,19-hexaenoate
> <ALOGPS_LOGP>
10.03
> <JCHEM_LOGP>
14.529824983000001
> <ALOGPS_LOGS>
-7.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.045611361958014
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
228.51350000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.85e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl docosa-4,7,10,13,16,19-hexaenoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024048
> <GENERIC_NAME>
CE(22:6(4Z,7Z,10Z,13Z,16Z,19Z))
$$$$