Mrv1652304062013112D
20 20 0 0 0 0 999 V2000
-0.2062 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9207 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9207 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2227 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 -1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0641 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2075 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4931 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9220 -1.4437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.9220 -2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7189 -1.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1355 -0.6468 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 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
1 7 1 0 0 0 0
6 8 1 0 0 0 0
3 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
10 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
M END
> <DATABASE_ID>
FDB111706
> <DATABASE_NAME>
foodb
> <SMILES>
OC(CCC(=O)OS(O)(=O)=O)CC1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H14O8S/c12-8(2-4-11(15)19-20(16,17)18)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,16,17,18)
> <INCHI_KEY>
VVUTYASUIRQDDR-UHFFFAOYSA-N
> <FORMULA>
C11H14O8S
> <MOLECULAR_WEIGHT>
306.289
> <EXACT_MASS>
306.040938114
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
28.41192776350498
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate
> <ALOGPS_LOGP>
-0.50
> <JCHEM_LOGP>
-1.3717131208749356
> <ALOGPS_LOGS>
-2.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.43971845937221
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.993265654731161
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7389412784929306
> <JCHEM_POLAR_SURFACE_AREA>
141.36
> <JCHEM_REFRACTIVITY>
67.0785
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.45e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sulfo 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111706
> <GENERIC_NAME>
4-Hydroxy-5-(dihydroxyphenyl)-valeric acid-O-sulphate
$$$$