Mrv1652304102100312D
12 11 0 0 0 0 999 V2000
3.7125 -0.7145 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
-1.6500 -1.4289 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
4.5375 -0.7145 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 2 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
9 10 1 0 0 0 0
1 11 2 0 0 0 0
1 12 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340571
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC\C=C/C=C/C=C\C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-2-3-4-5-6-7-8-9-10(11)12/h4-9H,2-3H2,1H3,(H,11,12)/b5-4-,7-6+,9-8-
> <INCHI_KEY>
FELONIKRCJBDIO-AOXGSFFOSA-N
> <FORMULA>
C10H14O2
> <MOLECULAR_WEIGHT>
166.22
> <EXACT_MASS>
166.099379691
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
19.36052426346418
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z,4E,6Z)-deca-2,4,6-trienoic acid
> <ALOGPS_LOGP>
3.37
> <JCHEM_LOGP>
2.863150964
> <ALOGPS_LOGS>
-3.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.878773975389479
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
52.8041
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.21e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6Z)-deca-2,4,6-trienoic acid
> <JCHEM_VEBER_RULE>
1
$$$$