Mrv0541 02231218312D          

 22 21  0  0  1  0            999 V2000
   22.4078  -11.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6934  -12.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4064  -11.6676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5484  -11.6676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6919  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2630  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9775  -11.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1209  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8340  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8354  -11.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1195  -11.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5499  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4064  -12.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2643  -11.6676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4051  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5484  -12.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905  -11.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9789  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2643  -12.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9760  -11.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905  -12.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6934  -11.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000417

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)/t17-,18-,19-/m1/s1

> <INCHI_KEY>
RLCKHJSFHOZMDR-GUDVDZBRSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.5304

> <EXACT_MASS>
312.302830524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.961424096590854

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,7R,11R)-3,7,11,15-tetramethylhexadecanoic acid

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.404659163

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.040832283720321

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.27799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phytanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000417

> <GENERIC_NAME>
3D,7D,11D-Phytanic acid

> <SYNONYMS>
((3R,7R,11R)-)3,7,11,15-Tetramethylhexadecanoate; ((3R,7R,11R)-)3,7,11,15-Tetramethylhexadecanoic acid; 3,7,11,15-tetramethyl-D,D,D-Hexadecanoate; 3,7,11,15-tetramethyl-D,D,D-Hexadecanoic acid; 3,7,11,15-tetramethyl-[3R-(3R*,7R*,11R*)]-Hexadecanoate; 3,7,11,15-tetramethyl-[3R-(3R*,7R*,11R*)]-Hexadecanoic acid; 3D,7D,11D-Phytanate; 3D,7D,11D-Phytanic acid; D,D,D-Phytanate; D,D,D-Phytanic acid

$$$$