Mrv0541 02231219402D          

 18 17  0  0  0  0            999 V2000
   11.8557   -4.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682   -5.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557   -6.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682   -7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557   -7.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682   -8.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557   -9.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682   -9.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932   -9.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5057  -10.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3307  -10.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7432  -11.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5682  -11.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9807  -12.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8057  -12.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2182  -12.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8057  -13.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0432  -12.8183    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  2  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
 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
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04257

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC\C=C/CCCCCCCC(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/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-

> <INCHI_KEY>
SECPZKHBENQXJG-FPLPWBNLSA-N

> <FORMULA>
C16H30O2

> <MOLECULAR_WEIGHT>
254.4082

> <EXACT_MASS>
254.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.990362564166792

> <JCHEM_AVERAGE_POLARIZABILITY>
32.8701849596776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-hexadec-9-enoic acid

> <ALOGPS_LOGP>
6.71

> <JCHEM_LOGP>
5.894661121

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.988167283903808

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
78.20019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04257

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02495

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Palmitoleic Acid

> <SYNONYMS>
(9Z)-hexadecenoic acid; (Z)-9-hexadecenoic acid; (Z)-hexadec-9-enoic acid; 9-cis-hexadecenoic acid; cis-9-Hexadecenoic acid; palmitolinoleic acid; zoomaric acid

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