Mrv1652304102105032D
11 10 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
6.7618 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4763 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
9 10 2 0 0 0 0
10 11 1 4 0 0 0
M END
> <DATABASE_ID>
HMDB0340977
> <DATABASE_NAME>
hmdb
> <SMILES>
CC=CCC(O)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3/c1-2-3-4-7(9)5-6-8(10)11/h2-3,7,9H,4-6H2,1H3,(H,10,11)
> <INCHI_KEY>
QFDOMAITPOPALX-UHFFFAOYSA-N
> <FORMULA>
C8H14O3
> <MOLECULAR_WEIGHT>
158.197
> <EXACT_MASS>
158.094294311
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
17.50662963861226
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxyoct-6-enoic acid
> <ALOGPS_LOGP>
1.17
> <JCHEM_LOGP>
0.9513932739999998
> <ALOGPS_LOGS>
-0.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.214904524254482
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.799184659777165
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7174756166584437
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
43.061699999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.27e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyoct-6-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$