Mrv1652304102102312D
19 18 0 0 0 0 999 V2000
-1.6204 5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 6.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 6.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3349 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 1.1270 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
1.9520 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
12 11 1 4 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340872
> <DATABASE_NAME>
hmdb
> <SMILES>
OC(=O)CCCC=CCC=CCC=CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c16-14(17)12-10-8-6-4-2-1-3-5-7-9-11-13-15(18)19/h1-2,5-8H,3-4,9-13H2,(H,16,17)(H,18,19)
> <INCHI_KEY>
UNVFNSIFKMQIDT-UHFFFAOYSA-N
> <FORMULA>
C15H22O4
> <MOLECULAR_WEIGHT>
266.337
> <EXACT_MASS>
266.151809188
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
29.290823232597205
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
pentadeca-4,7,10-trienedioic acid
> <ALOGPS_LOGP>
3.45
> <JCHEM_LOGP>
3.406007377666666
> <ALOGPS_LOGS>
-3.86
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.154907329206794
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.550362925660847
> <JCHEM_POLAR_SURFACE_AREA>
74.6
> <JCHEM_REFRACTIVITY>
77.4978
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.68e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pentadeca-4,7,10-trienedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$