Mrv1533005141521452D
31 31 0 0 0 0 999 V2000
9.3014 4.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7711 4.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0532 3.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9586 4.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4283 3.6811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 3.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0855 3.1924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3677 2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2731 3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7428 2.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9303 2.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 2.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6822 1.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 2.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0572 1.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 1.8695 0.0000 C 0 0 0 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
0.1842 1.8695 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
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 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
0.0000 0.0000 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 0.0000 0.0000 C 0 0 0 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
0.0000 0.8250 0.0000 C 0 0 0 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
-1.4289 0.8250 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
-2.8579 0.8250 0.0000 O 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
2 4 2 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
7 9 2 0 0 0 0
9 10 1 4 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 4 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
17 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030994
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CCC(C(CCC=O)C1(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-23(2)13-9-14-25(5)15-10-16-26(6)17-11-21-30(8)27(7)19-20-28(24(3)4)29(30)18-12-22-31/h13,15,17,22,27,29H,9-12,14,16,18-21H2,1-8H3
> <INCHI_KEY>
VNBRFEUEYRHQBM-UHFFFAOYSA-N
> <FORMULA>
C30H50O
> <MOLECULAR_WEIGHT>
426.729
> <EXACT_MASS>
426.38616623
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
55.223000080273415
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[2,3-dimethyl-6-(propan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)cyclohexyl]propanal
> <ALOGPS_LOGP>
8.62
> <JCHEM_LOGP>
8.787308088333333
> <ALOGPS_LOGS>
-6.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.213535551066386
> <JCHEM_PKA_STRONGEST_BASIC>
-6.944787623161598
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
141.35829999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.09e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[2,3-dimethyl-6-(propan-2-ylidene)-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)cyclohexyl]propanal
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030994
> <GENERIC_NAME>
marneral
$$$$