Echinenone
Mrv1652304022019442D
41 42 0 0 0 0 999 V2000
-6.5694 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8549 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9983 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9983 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4260 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7115 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4260 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9970 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5681 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8536 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5681 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1391 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5753 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2898 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0043 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1477 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5766 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8622 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2911 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0056 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7200 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4345 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4345 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0056 1.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2911 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3075 -0.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7200 -0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1325 -0.9222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6963 0.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2838 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8713 0.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2838 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2838 -2.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5694 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8549 -1.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 40 2 0 0 0 0
1 36 1 0 0 0 0
1 2 1 0 0 0 0
40 38 1 0 0 0 0
36 3 1 0 0 0 0
2 4 2 0 0 0 0
38 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
25 26 1 0 0 0 0
26 30 2 0 0 0 0
26 33 1 0 0 0 0
30 27 1 0 0 0 0
33 28 1 0 0 0 0
27 29 1 0 0 0 0
3 5 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
33 32 1 0 0 0 0
33 34 1 0 0 0 0
36 35 1 0 0 0 0
36 37 1 0 0 0 0
38 39 2 0 0 0 0
40 41 1 0 0 0 0
M END
> <DATABASE_ID>
FDB097272
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-14,16-21,23-26H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+
> <INCHI_KEY>
QXNWZXMBUKUYMD-QQGJMDNJSA-N
> <FORMULA>
C40H54O
> <MOLECULAR_WEIGHT>
550.871
> <EXACT_MASS>
550.417466359
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
95
> <JCHEM_AVERAGE_POLARIZABILITY>
71.92599472249839
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one
> <ALOGPS_LOGP>
9.22
> <JCHEM_LOGP>
10.456797738666666
> <ALOGPS_LOGS>
-6.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.890319822432105
> <JCHEM_PKA_STRONGEST_BASIC>
-4.751393805702507
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
192.3050000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.61e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
echinenone
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB097272
> <GENERIC_NAME>
Echinenone
$$$$