Mrv1652304102100162D
13 12 0 0 0 0 999 V2000
-0.1914 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 3.1895 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
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 4 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340528
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC=C(O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H18O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h6,11H,2-5,7-8H2,1H3,(H,12,13)
> <INCHI_KEY>
JUIGFVMFMVJNGB-UHFFFAOYSA-N
> <FORMULA>
C10H18O3
> <MOLECULAR_WEIGHT>
186.251
> <EXACT_MASS>
186.12559444
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
21.534362168451857
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-hydroxydec-5-enoic acid
> <ALOGPS_LOGP>
2.31
> <JCHEM_LOGP>
2.400494772
> <ALOGPS_LOGS>
-1.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.601815658442574
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6456548793021595
> <JCHEM_PKA_STRONGEST_BASIC>
-4.781262480207638
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
52.640499999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.25e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxydec-5-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$