Mrv2104 06072104232D          
 
 31 31  0  0  0  0            999 V2000
    8.8058  -10.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058  -11.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0880  -10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5161  -10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0880  -11.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5161  -11.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732  -10.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880   -9.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6621   -9.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2303  -10.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732  -11.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9440  -10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6576  -10.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9440   -9.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3761  -10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0897  -10.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8075  -10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5210  -10.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8075   -9.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2313  -10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9491  -10.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6626  -10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3748  -10.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1044  -10.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8106  -10.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5200  -10.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2190  -10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9320  -10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6291  -10.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3703  -11.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2144  -11.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  7 11  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000464

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+

> <INCHI_KEY>
DFMMVLFMMAQXHZ-DOKBYWHISA-N

> <FORMULA>
C30H40O

> <MOLECULAR_WEIGHT>
416.649

> <EXACT_MASS>
416.307915908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.778793629349496e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.06391305763613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal

> <ALOGPS_LOGP>
7.97

> <JCHEM_LOGP>
7.603525913

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.168847587359038

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
146.77890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apocarotenal

> <JCHEM_VEBER_RULE>
1

$$$$