Mrv1652304102104462D
9 8 0 0 0 0 999 V2000
1.7605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 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
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340952
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(O)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-2-5(7)3-4-6(8)9/h5,7H,2-4H2,1H3,(H,8,9)
> <INCHI_KEY>
ABIKNKURIGPIRJ-UHFFFAOYSA-N
> <FORMULA>
C6H12O3
> <MOLECULAR_WEIGHT>
132.159
> <EXACT_MASS>
132.078644246
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
13.996080412090281
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxyhexanoic acid
> <ALOGPS_LOGP>
0.47
> <JCHEM_LOGP>
0.4241776006666668
> <ALOGPS_LOGS>
0.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.278912503639734
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.708820817452981
> <JCHEM_PKA_STRONGEST_BASIC>
-2.689479231980907
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
32.7431
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.79e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
DL-4-hydroxy caproic acid
> <JCHEM_VEBER_RULE>
0
$$$$