Mrv1652304102105112D
11 10 0 0 0 0 999 V2000
2.4750 1.4289 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -0.0000 0.0000 O 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
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
2.0625 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
1 10 2 0 0 0 0
1 11 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340998
> <DATABASE_NAME>
hmdb
> <SMILES>
C\C=C/C=C\C(O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H12O3/c1-2-3-4-5-7(9)6-8(10)11/h2-5,7,9H,6H2,1H3,(H,10,11)/b3-2-,5-4-
> <INCHI_KEY>
PUQBMOSUDAFZDM-LDIADDGTSA-N
> <FORMULA>
C8H12O3
> <MOLECULAR_WEIGHT>
156.181
> <EXACT_MASS>
156.078644246
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
16.424220969670934
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4Z,6Z)-3-hydroxyocta-4,6-dienoic acid
> <ALOGPS_LOGP>
1.07
> <JCHEM_LOGP>
0.9012865373333334
> <ALOGPS_LOGS>
-1.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.913466090477165
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.686087294162193
> <JCHEM_PKA_STRONGEST_BASIC>
-2.962595012724707
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
43.87030000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.41e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4Z,6Z)-3-hydroxyocta-4,6-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$