Mrv1652304102105092D
11 10 0 0 0 0 999 V2000
3.7125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 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
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.4289 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
4 2 1 4 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
8 7 1 4 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340994
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC=CCC(O)=CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H12O3/c1-2-3-4-5-7(9)6-8(10)11/h3-4,6,9H,2,5H2,1H3,(H,10,11)
> <INCHI_KEY>
GMVURCMXJQSQKY-UHFFFAOYSA-N
> <FORMULA>
C8H12O3
> <MOLECULAR_WEIGHT>
156.181
> <EXACT_MASS>
156.078644246
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
16.290531043855484
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxyocta-2,5-dienoic acid
> <ALOGPS_LOGP>
1.25
> <JCHEM_LOGP>
1.5091809316666667
> <ALOGPS_LOGS>
-1.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.02780960209491
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.751812222673367
> <JCHEM_PKA_STRONGEST_BASIC>
-6.180740902993489
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
44.5318
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.81e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyocta-2,5-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$