Mrv0541 02251200312D
51 54 0 0 1 0 999 V2000
8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.8631 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.2920 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.4746 -12.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3340 -12.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9985 -13.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1780 -13.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1410 -12.7555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
27.6931 -13.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3960 -11.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2029 -11.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4579 -11.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2648 -10.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5198 -10.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8169 -11.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2418 -9.3211 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.0549 -13.7297 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
5 6 1 0 0 0 0
6 7 1 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
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
31 36 1 0 0 0 0
36 37 1 0 0 0 0
28 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
26 40 1 0 0 0 0
40 41 1 0 0 0 0
23 41 1 0 0 0 0
33 42 1 0 0 0 0
42 43 1 1 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
23 50 1 6 0 0 0
42 51 1 6 0 0 0
M END
> <DATABASE_ID>
FDB027525
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](C)(CCCC(C)C)C1CCC2C3CC=C4C[C@]([H])(CC[C@]4(C)C3CC[C@]12C)OC(=O)CCCC=CCC=CCC=CCCCCCCCC
> <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/h14-15,17-18,20-21,28,37-38,40-44H,7-13,16,19,22-27,29-36H2,1-6H3/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1
> <INCHI_KEY>
XQWTZYBOKFFMKJ-YEYBIBAWSA-N
> <FORMULA>
C47H78O2
> <MOLECULAR_WEIGHT>
675.121
> <EXACT_MASS>
674.60018174
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
89.8971287285718
> <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 icosa-5,8,11-trienoate
> <ALOGPS_LOGP>
10.56
> <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>
-7.0423161829669185
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
215.96170000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.63e-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 icosa-5,8,11-trienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027525
> <GENERIC_NAME>
CE(20:3(5Z,8Z,11Z))
$$$$