Phytenic acid (3-methylene)
  Mrv2104 06072104272D          

 22 21  0  0  1  0            999 V2000
   11.9573   -6.7979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2491   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6723   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9573   -5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5376   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8192   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111   -6.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3961   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1111   -5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615   -6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2615   -5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7998   -6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6248   -6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0373   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8623   -5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2748   -4.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0373   -6.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2748   -6.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 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
 13 15  1  0  0  0  0
 16  6  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
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000925

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H38O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-18H,5-15H2,1-4H3,(H,21,22)/t17-,18-/m1/s1

> <INCHI_KEY>
QNHDJVMLIZENIR-QZTJIDSGSA-N

> <FORMULA>
C20H38O2

> <MOLECULAR_WEIGHT>
310.522

> <EXACT_MASS>
310.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9916232074818678

> <JCHEM_AVERAGE_POLARIZABILITY>
39.83856104944703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.88

> <JCHEM_LOGP>
7.057013352000002

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9267310764483065

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.05549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,11R)-7,11,15-trimethyl-3-methylidenehexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$