Mrv1652309272007442D          

 18 17  0  0  0  0            999 V2000
10010.903310007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.618810007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.334310007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.047810007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.334310006.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.189910007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.474310007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.758910007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.045410007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.328310007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.613510007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.898710007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.184010007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.469310007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.754610007.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.040010007.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.325010007.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.040010008.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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
 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>
FDB003070

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)

> <INCHI_KEY>
ZONJATNKKGGVSU-UHFFFAOYSA-N

> <FORMULA>
C16H32O2

> <MOLECULAR_WEIGHT>
256.4241

> <EXACT_MASS>
256.240230268

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.07564333652123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-methylpentadecanoic acid

> <ALOGPS_LOGP>
7.04

> <JCHEM_LOGP>
6.099033209

> <ALOGPS_LOGS>
-6.00

> <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>
77.03119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopalmitic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003070

> <GENERIC_NAME>
Isopalmitic acid

$$$$