Mrv1533007131514022D
19 18 0 0 0 0 999 V2000
-5.3625 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -1.4289 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
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.2375 -2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 5 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 6 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
12 7 2 0 0 0 0
13 3 1 0 0 0 0
13 8 1 0 0 0 0
13 9 2 0 0 0 0
14 4 1 0 0 0 0
14 10 1 0 0 0 0
14 11 2 0 0 0 0
15 11 1 0 0 0 0
16 15 2 0 0 0 0
17 15 1 0 0 0 0
18 9 1 0 0 0 0
19 11 1 0 0 0 0
M CHG 1 17 -1
M END
> <DATABASE_ID>
FDB030091
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(CC\C(C)=C(/[H])C([O-])=O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)17/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,17)/p-1/b13-9+,14-11+
> <INCHI_KEY>
WJHFZYAELPOJIV-IJFRVEDASA-M
> <FORMULA>
C15H23O2
> <MOLECULAR_WEIGHT>
235.348
> <EXACT_MASS>
235.170353561
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
28.298321994780522
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
> <ALOGPS_LOGP>
4.99
> <JCHEM_LOGP>
4.482372109
> <ALOGPS_LOGS>
-3.79
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.12157483965426
> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995
> <JCHEM_REFRACTIVITY>
85.6892
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.11e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030091
> <GENERIC_NAME>
(2-trans-6-trans)-farnesoate
$$$$