Mrv0541 02241212172D
17 17 0 0 0 0 999 V2000
-4.7437 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 -2.2098 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7437 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0293 -2.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0293 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8859 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1714 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4569 -0.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7437 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1727 -2.6223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3148 -2.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0293 -3.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8859 -0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 -1.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 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 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
1 12 1 0 0 0 0
3 13 1 6 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
9 16 1 0 0 0 0
11 17 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302027
> <DATABASE_NAME>
hmdb
> <SMILES>
O=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-11(7-8-16)5-6-14-12(2)9-13(17)10-15(14,3)4/h5-8,13,17H,9-10H2,1-4H3/b6-5+,11-7+/t13-/m1/s1
> <INCHI_KEY>
YMYPOEDCYSNBAO-NECKEDLISA-N
> <FORMULA>
C15H22O2
> <MOLECULAR_WEIGHT>
234.334
> <EXACT_MASS>
234.161979948
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
27.65791879991723
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,4E)-5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3-methylpenta-2,4-dienal
> <ALOGPS_LOGP>
3.91
> <JCHEM_LOGP>
2.1712403133333336
> <ALOGPS_LOGS>
-3.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137
> <JCHEM_PKA_STRONGEST_BASIC>
-1.0893371206439642
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
73.61569999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.59e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3-methylpenta-2,4-dienal
> <JCHEM_VEBER_RULE>
1
$$$$