Mrv1652304102105232D
11 10 0 0 0 0 999 V2000
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 C 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
2.0625 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
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 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>
HMDB0341032
> <DATABASE_NAME>
hmdb
> <SMILES>
CC\C=C\CC\C=C\C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h3-4,7-8H,2,5-6H2,1H3,(H,10,11)/b4-3+,8-7+
> <INCHI_KEY>
VCXVRGHERCHZLW-DYWGDJMRSA-N
> <FORMULA>
C9H14O2
> <MOLECULAR_WEIGHT>
154.209
> <EXACT_MASS>
154.099379691
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
18.018072967426747
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,6E)-nona-2,6-dienoic acid
> <ALOGPS_LOGP>
2.86
> <JCHEM_LOGP>
2.780503955666666
> <ALOGPS_LOGS>
-2.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.224687067933808
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
47.0865
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.90e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-nona-2,6-dienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$