Mrv1652304102102352D
18 17 0 0 0 0 999 V2000
-0.5743 6.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 5.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 6.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 5.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 3.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 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 2 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
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
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0340877
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCC\C=C/CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10-
> <INCHI_KEY>
NNNVXFKZMRGJPM-KHPPLWFESA-N
> <FORMULA>
C16H30O2
> <MOLECULAR_WEIGHT>
254.414
> <EXACT_MASS>
254.224580206
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
32.82813332197354
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6Z)-hexadec-6-enoic acid
> <ALOGPS_LOGP>
6.77
> <JCHEM_LOGP>
5.894661121
> <ALOGPS_LOGS>
-5.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885821319747302
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
78.2002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.22e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sapienic acid
> <JCHEM_VEBER_RULE>
0
$$$$