Mrv1652304102104402D
28 27 0 0 0 0 999 V2000
6.9020 11.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 10.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 10.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 9.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 8.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 8.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 7.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 7.2849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 6.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 6.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3296 5.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 4.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0441 3.9849 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
9.7599 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 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 2.7474 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 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 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 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 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
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340950
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C26H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h10-11,13-14H,2-9,12,15-25H2,1H3,(H,27,28)/b11-10-,14-13-
> <INCHI_KEY>
ZLAMHGUZVWTKKK-XVTLYKPTSA-N
> <FORMULA>
C26H48O2
> <MOLECULAR_WEIGHT>
392.668
> <EXACT_MASS>
392.365430786
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
52.71637735364297
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(13Z,16Z)-hexacosa-13,16-dienoic acid
> <ALOGPS_LOGP>
9.54
> <JCHEM_LOGP>
9.978426114333335
> <ALOGPS_LOGS>
-7.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
125.32679999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.24e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(13Z,16Z)-hexacosa-13,16-dienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$