Mrv1652304102102102D
17 16 0 0 0 0 999 V2000
-3.9552 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2408 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 2.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 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
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
7 6 1 4 0 0 0
7 8 2 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
11 12 1 0 0 0 0
12 13 1 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
M END
> <DATABASE_ID>
HMDB0340813
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC=CC=CCC(O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H24O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h8-11,13,15H,2-7,12H2,1H3,(H,16,17)
> <INCHI_KEY>
ZSLUGPANTUFNRH-UHFFFAOYSA-N
> <FORMULA>
C14H24O3
> <MOLECULAR_WEIGHT>
240.343
> <EXACT_MASS>
240.172544633
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
29.35430843769626
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxytetradeca-4,6-dienoic acid
> <ALOGPS_LOGP>
4.57
> <JCHEM_LOGP>
3.7725362136666654
> <ALOGPS_LOGS>
-4.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.223752014607253
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.127473101727125
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8230015508299955
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
71.607
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxytetradeca-4,6-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$