Mrv1652304102102372D
19 18 0 0 0 0 999 V2000
4.0441 -2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7599 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4743 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1888 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 -3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 -2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 -1.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 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
9 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
1 18 2 0 0 0 0
1 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340881
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(O)CCCC\C=C/CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h8,11,15,17H,2-7,9-10,12-14H2,1H3,(H,18,19)/b11-8-
> <INCHI_KEY>
CUWLSELNJPDDKC-FLIBITNWSA-N
> <FORMULA>
C16H30O3
> <MOLECULAR_WEIGHT>
270.413
> <EXACT_MASS>
270.219494826
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
33.9073068578963
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3Z)-9-hydroxyhexadec-3-enoic acid
> <ALOGPS_LOGP>
5.51
> <JCHEM_LOGP>
4.507942594
> <ALOGPS_LOGS>
-4.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.484166651950932
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.494914966277189
> <JCHEM_PKA_STRONGEST_BASIC>
-1.274826556168943
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
79.8697
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-9-hydroxyhexadec-3-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$