Mrv0541 02251202292D
53 56 0 0 1 0 999 V2000
-10.7888 14.8498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5338 14.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0858 13.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8309 12.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3829 12.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1280 11.2697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6800 10.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4251 9.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6181 9.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3632 8.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5562 8.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0042 9.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1972 9.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6452 9.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8382 9.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5833 8.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7763 8.6713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2243 9.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4173 9.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 9.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0583 9.5544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8033 8.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 8.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9964 8.5983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7414 7.8137 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9345 7.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 6.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 6.2444 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4246 6.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9766 5.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1696 5.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0853 4.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4667 3.8905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3179 3.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 3.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 2.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 3.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 4.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 4.8467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3356 5.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5906 5.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 6.4159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2935 7.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 2.6576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3340 1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 3.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 3.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9063 3.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6671 8.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6319 2.3798 0.0000 H 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
12 11 1 4 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 14 1 4 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
18 17 1 4 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 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
33 38 1 0 0 0 0
38 39 1 0 0 0 0
30 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
28 42 1 0 0 0 0
42 43 1 0 0 0 0
25 43 1 0 0 0 0
35 44 1 0 0 0 0
44 45 1 1 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
25 52 1 6 0 0 0
44 53 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027526
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](C)(CCCC(C)C)C1CCC2C3CC=C4C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C49H78O2/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/h11-12,14-15,17-18,20-21,23-24,30,39-40,42-46H,7-10,13,16,19,22,25-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1
> <INCHI_KEY>
OMHZQRFOHAXINE-KNEWWSHNSA-N
> <FORMULA>
C49H78O2
> <MOLECULAR_WEIGHT>
699.1424
> <EXACT_MASS>
698.60018174
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
91.48449267613383
> <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[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl docosa-4,7,10,13,16-pentaenoate
> <ALOGPS_LOGP>
10.27
> <JCHEM_LOGP>
14.891746639666668
> <ALOGPS_LOGS>
-7.98
> <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>
227.39690000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.25e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl docosa-4,7,10,13,16-pentaenoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027526
> <GENERIC_NAME>
CE(22:5(4Z,7Z,10Z,13Z,16Z))
$$$$