Mrv0541 02241211122D
20 20 0 0 0 0 999 V2000
-2.4987 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4987 -1.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 -1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 -1.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1972 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3715 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2143 -1.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -1.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7857 -0.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -0.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0713 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 0.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -0.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7844 1.5407 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 2 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
8 20 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>
FDB014935
> <DATABASE_NAME>
foodb
> <SMILES>
C\C(\C=C\C1(O)C(C)=CC(=O)CC1(C)CO)=C/C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6+
> <INCHI_KEY>
AVFORCKFTWHFAR-UMCKCUICSA-N
> <FORMULA>
C15H20O5
> <MOLECULAR_WEIGHT>
280.3163
> <EXACT_MASS>
280.13107375
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
29.273920387582834
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2E,4E)-5-[1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
> <ALOGPS_LOGP>
0.72
> <JCHEM_LOGP>
0.812504336666667
> <ALOGPS_LOGS>
-2.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.314111270873084
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.602616871177668
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8017606160372965
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
76.75110000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.92e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-5-[1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB014935
> <GENERIC_NAME>
13-Hydroxyabscisic acid
$$$$