Mrv0541 02241211482D
19 19 0 0 0 0 999 V2000
-2.4984 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4984 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 -1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 -0.8249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 -1.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 1.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 1.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 -0.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019127
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C1(O)C(C)=CC(O)CC1(C)C)=C/C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,12,16,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+
> <INCHI_KEY>
MWGXQVSTMXPXIW-WEYXYWBQSA-N
> <FORMULA>
C15H22O4
> <MOLECULAR_WEIGHT>
266.3328
> <EXACT_MASS>
266.151809192
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
28.938158183849954
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
> <ALOGPS_LOGP>
1.39
> <JCHEM_LOGP>
1.6819370053333333
> <ALOGPS_LOGS>
-2.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.433634168318516
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.781546147657975
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8636632105539386
> <JCHEM_POLAR_SURFACE_AREA>
77.76
> <JCHEM_REFRACTIVITY>
75.87379999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.75e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019127
> <GENERIC_NAME>
4'-Dihydroabscisic acid
$$$$