Mrv1652305221921292D
55 58 0 0 1 0 999 V2000
-13.5749 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3993 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0403 -3.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 -0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8605 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1460 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4315 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5304 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6985 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 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
2.4685 -1.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5724 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 -1.8242 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0284 -0.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 1.6500 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 1 0 0 0 0
10 9 1 0 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 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
25 24 1 0 0 0 0
26 24 1 0 0 0 0
27 23 1 0 0 0 0
29 28 1 0 0 0 0
31 30 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
37 2 1 0 0 0 0
37 3 1 0 0 0 0
37 25 1 0 0 0 0
38 4 1 1 0 0 0
38 26 1 0 0 0 0
39 28 2 0 0 0 0
39 36 1 0 0 0 0
40 32 1 0 0 0 0
40 36 1 0 0 0 0
41 29 1 0 0 0 0
42 30 1 0 0 0 0
42 38 1 0 0 0 0
43 31 1 0 0 0 0
43 41 1 0 0 0 0
44 33 1 0 0 0 0
44 41 1 0 0 0 0
45 27 1 0 0 0 0
46 5 1 6 0 0 0
46 34 1 0 0 0 0
46 39 1 0 0 0 0
46 44 1 0 0 0 0
47 6 1 6 0 0 0
47 35 1 0 0 0 0
47 42 1 0 0 0 0
47 43 1 0 0 0 0
48 45 2 0 0 0 0
40 49 1 6 0 0 0
49 45 1 0 0 0 0
38 50 1 6 0 0 0
40 51 1 1 0 0 0
52 41 1 0 0 0 0
53 42 1 0 0 0 0
54 43 1 0 0 0 0
55 44 1 0 0 0 0
M END
> <DATABASE_ID>
FDB024050
> <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)CCCCCCC=CCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C47H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h11-12,14-15,17-18,28,37-38,40-44H,7-10,13,16,19-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1
> <INCHI_KEY>
MLPRJPSMAFZPLA-YEYBIBAWSA-N
> <FORMULA>
C47H78O2
> <MOLECULAR_WEIGHT>
675.121
> <EXACT_MASS>
674.60018174
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
89.04071638849855
> <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 icosa-8,11,14-trienoate
> <ALOGPS_LOGP>
10.52
> <JCHEM_LOGP>
14.726452623
> <ALOGPS_LOGS>
-8.08
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548734225
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
215.96170000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.57e-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 icosa-8,11,14-trienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024050
> <GENERIC_NAME>
CE(20:3(8Z,11Z,14Z))
$$$$