Mrv2104 02012313192D          

 27 26  0  0  0  0            999 V2000
    4.1792  -14.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936  -14.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081  -14.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3225  -14.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371  -14.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515  -14.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660  -14.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660  -15.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515  -15.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7515  -16.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660  -17.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805  -16.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8949  -17.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6094  -16.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239  -17.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0383  -16.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7528  -17.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4673  -16.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1818  -17.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4673  -15.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8962  -16.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6107  -17.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8962  -15.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3252  -16.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0396  -17.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7541  -16.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0396  -17.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  2  0  0  0  0
 18 20  2  0  0  0  0
  2  3  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 21 23  1  0  0  0  0
 11 12  1  0  0  0  0
 22 24  1  0  0  0  0
  1  2  1  0  0  0  0
 24 25  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  0  0  0  0
  6  7  2  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002582

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+

> <INCHI_KEY>
YLWJMUPPJKELEC-GQQAEKEGNA-N

> <FORMULA>
C23H38O4

> <MOLECULAR_WEIGHT>
378.553

> <EXACT_MASS>
378.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007663150375010872

> <JCHEM_AVERAGE_POLARIZABILITY>
45.452074447255455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trien-1-yl acetate

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
5.979880965333335

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.746895769941627

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.254857491616347

> <JCHEM_PKA_STRONGEST_BASIC>
-3.124722545134475

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
114.67879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-persenone a

> <JCHEM_VEBER_RULE>
0

$$$$