Mrv1652304062013122D
18 18 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
-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
-6.6365 -1.0312 0.0000 O 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
-6.6365 -1.8562 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
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
8 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
13 15 1 0 0 0 0
17 15 2 0 0 0 0
16 15 2 0 0 0 0
15 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB111708
> <DATABASE_NAME>
foodb
> <SMILES>
OC(CCC(=O)OS(O)(=O)=O)CC1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C11H14O6S/c12-10(8-9-4-2-1-3-5-9)6-7-11(13)17-18(14,15)16/h1-5,10,12H,6-8H2,(H,14,15,16)
> <INCHI_KEY>
ZCVMPBGBUWWKNR-UHFFFAOYSA-N
> <FORMULA>
C11H14O6S
> <MOLECULAR_WEIGHT>
274.29
> <EXACT_MASS>
274.05110887
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
26.38248403047354
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
sulfo 4-hydroxy-5-phenylpentanoate
> <ALOGPS_LOGP>
-0.60
> <JCHEM_LOGP>
-0.6458935690864425
> <ALOGPS_LOGS>
-2.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.131835216702996
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8310571691826052
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7411518489206292
> <JCHEM_POLAR_SURFACE_AREA>
100.9
> <JCHEM_REFRACTIVITY>
63.11670000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.64e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sulfo 4-hydroxy-5-phenylpentanoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111708
> <GENERIC_NAME>
4-Hydroxy-5-(phenyl)-valeric acid-O-sulphate
$$$$