Mrv0541 05061305362D
16 15 0 0 0 0 999 V2000
4.2355 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -1.6204 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 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 12 1 0 0 0 0
14 13 2 0 0 0 0
15 14 1 0 0 0 0
16 15 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030938
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC\C=C\C=C/C=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h11-15H,2-10H2,1H3/b12-11+,14-13-
> <INCHI_KEY>
WJGSBYJVUWVJLB-WCYNZMGESA-N
> <FORMULA>
C15H26O
> <MOLECULAR_WEIGHT>
222.3663
> <EXACT_MASS>
222.198365454
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
29.88122580656085
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2Z,4E)-pentadeca-2,4-dienal
> <ALOGPS_LOGP>
6.40
> <JCHEM_LOGP>
5.289299693333334
> <ALOGPS_LOGS>
-6.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-4.136441137878012
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
73.7671
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.46e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E)-pentadeca-2,4-dienal
> <JCHEM_VEBER_RULE>
0
$$$$