Mrv0541 05061311252D
21 21 0 0 0 0 999 V2000
1.4916 2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9843 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9880 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1641 0.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7954 -0.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1733 -1.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9935 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3807 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0028 -0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 -0.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3991 0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 0.2514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5788 1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 1.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1954 0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 0.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9872 2.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 6 1 0 0 0 0
11 7 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 1 1 0 0 0 0
16 2 1 0 0 0 0
17 3 1 0 0 0 0
17 8 2 0 0 0 0
17 9 1 0 0 0 0
18 4 1 0 0 0 0
18 10 1 0 0 0 0
18 12 2 0 0 0 0
19 5 1 0 0 0 0
19 11 2 0 0 0 0
19 13 1 0 0 0 0
20 14 1 0 0 0 0
20 15 1 0 0 0 0
20 16 1 0 0 0 0
21 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019480
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C1(O)CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/C1
> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-16(2)20(21)14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h8,11-12,16,21H,6-7,9-10,13-15H2,1-5H3/b17-8-,18-12-,19-11-
> <INCHI_KEY>
ZVWXZFYWLABNOW-XBMWAWDJSA-N
> <FORMULA>
C20H34O
> <MOLECULAR_WEIGHT>
290.4834
> <EXACT_MASS>
290.26096571
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
36.21211300025363
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3Z,7Z,11Z)-4,8,12-trimethyl-1-(propan-2-yl)cyclotetradeca-3,7,11-trien-1-ol
> <ALOGPS_LOGP>
6.11
> <JCHEM_LOGP>
5.6496335176666665
> <ALOGPS_LOGS>
-4.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-0.41260688476668317
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
95.9131
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.45e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z,7Z,11Z)-1-isopropyl-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB019480
> <GENERIC_NAME>
Serratol
$$$$