Mrv1652304102103322D
21 20 0 0 0 0 999 V2000
5.4730 3.9849 0.0000 O 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
6.1875 2.7474 0.0000 O 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
9.7599 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
11.9033 2.7474 0.0000 O 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
14.7612 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4756 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1901 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9046 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6190 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3335 3.9849 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
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
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340912
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C\CCC(O)CCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)/b8-6+
> <INCHI_KEY>
BNZYDQIAPCVNAT-SOFGYWHQSA-N
> <FORMULA>
C18H34O3
> <MOLECULAR_WEIGHT>
298.467
> <EXACT_MASS>
298.250794955
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
38.17464664361566
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(12E)-9-hydroxyoctadec-12-enoic acid
> <ALOGPS_LOGP>
6.09
> <JCHEM_LOGP>
5.397079924
> <ALOGPS_LOGS>
-5.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.57776754929623
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615326224068271
> <JCHEM_PKA_STRONGEST_BASIC>
-1.2338853468407773
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
89.07169999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.82e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(12E)-9-hydroxyoctadec-12-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$