Mrv0541 05061306242D
11 10 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
0.0000 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 2 0 0 0 0
8 7 1 0 0 0 0
9 8 2 0 0 0 0
10 9 1 0 0 0 0
11 10 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032213
> <DATABASE_NAME>
hmdb
> <SMILES>
CC\C=C/C\C=C\C=C\C=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3-,7-6+,9-8+
> <INCHI_KEY>
KEXCNWISTVJVBV-YPVUHSJLSA-N
> <FORMULA>
C10H14O
> <MOLECULAR_WEIGHT>
150.2176
> <EXACT_MASS>
150.10446507
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.311460553113374
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,7Z)-deca-2,4,7-trienal
> <ALOGPS_LOGP>
3.62
> <JCHEM_LOGP>
2.7045347116666667
> <ALOGPS_LOGS>
-3.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.147747753736331
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
51.8787
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.79e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7Z)-deca-2,4,7-trienal
> <JCHEM_VEBER_RULE>
1
$$$$