Mrv1652304102105192D
12 11 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
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
6.0474 2.6664 0.0000 O 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
7.4763 2.6664 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
8 9 1 0 0 0 0
8 10 2 0 0 0 0
10 11 1 4 0 0 0
11 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341020
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC=C(O)CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H16O3/c1-2-5-8(10)6-3-4-7-9(11)12/h5,10H,2-4,6-7H2,1H3,(H,11,12)
> <INCHI_KEY>
SRZQIALKOGEQHL-UHFFFAOYSA-N
> <FORMULA>
C9H16O3
> <MOLECULAR_WEIGHT>
172.224
> <EXACT_MASS>
172.109944375
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
28
> <JCHEM_AVERAGE_POLARIZABILITY>
19.24356551210677
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-hydroxynon-6-enoic acid
> <ALOGPS_LOGP>
1.56
> <JCHEM_LOGP>
1.9559261070000007
> <ALOGPS_LOGS>
-1.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.565000613105902
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8680082597758565
> <JCHEM_PKA_STRONGEST_BASIC>
-4.796046313417077
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
48.0395
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.81e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxynon-6-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$