Mrv2104 02012313292D          

 25 24  0  0  0  0            999 V2000
    3.7202  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0041  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1459  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5739  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2879  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0018  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7159  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4298  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1438  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8578  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5718  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2857  -21.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9997  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7137  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9997  -22.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8578  -20.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4298  -20.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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  4  5  1  0  0  0  0
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  9 10  1  0  0  0  0
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  2  3  1  0  0  0  0
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 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 21 23  2  0  0  0  0
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  1  2  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002583

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h15-16,21,24H,3-14,17-18H2,1-2H3/b16-15+

> <INCHI_KEY>
DSLYZXQQSWFUHY-FOCLMDBBNA-N

> <FORMULA>
C21H38O4

> <MOLECULAR_WEIGHT>
354.531

> <EXACT_MASS>
354.277009704

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.553215824531238e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
44.21270751741004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-2-hydroxy-4-oxononadec-5-en-1-yl acetate

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
5.814586948666666

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.746895708107342

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.25485749161544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.124722545134475

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
103.24359999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
persenone b

> <JCHEM_VEBER_RULE>
0

$$$$