Mrv0541 02241211482D
17 17 0 0 0 0 999 V2000
0.8246 -1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0825 -1.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0825 -2.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5767 -1.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 -0.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4017 -1.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 -0.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 -0.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4845 -0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 2.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7417 1.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2467 1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4117 0.5357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0825 -0.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5775 0.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5667 1.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3188 -0.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018147
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)\C=C\C1(O)C(C)(C)CC(O)CC1(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C13H22O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,10,15-17H,7-8H2,1-4H3/b6-5+
> <INCHI_KEY>
QASOACWKTAXFSE-AATRIKPKSA-N
> <FORMULA>
C13H22O4
> <MOLECULAR_WEIGHT>
242.3114
> <EXACT_MASS>
242.151809192
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
26.23608715403916
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
> <ALOGPS_LOGP>
0.58
> <JCHEM_LOGP>
0.1806101033333336
> <ALOGPS_LOGS>
-1.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.45741151689181
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.880723024583574
> <JCHEM_PKA_STRONGEST_BASIC>
-2.737440634594247
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
65.6898
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.46e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018147
> <GENERIC_NAME>
(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one
$$$$