Mrv0541 02241211132D          

 27 28  0  0  0  0            999 V2000
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   -1.0355    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    1.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0355    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4642    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8931    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4642    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3204    0.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -0.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0629   -1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -1.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -1.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -2.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 11 12  2  0  0  0  0
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 17 18  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019110

> <DATABASE_NAME>
foodb

> <SMILES>
CC\C=C\CC1C(CC(=O)NC(CC2=CC=C(O)C=C2)C(O)=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO5/c1-2-3-4-5-17-15(8-11-19(17)24)13-20(25)22-18(21(26)27)12-14-6-9-16(23)10-7-14/h3-4,6-7,9-10,15,17-18,23H,2,5,8,11-13H2,1H3,(H,22,25)(H,26,27)/b4-3+

> <INCHI_KEY>
SLWSWKGGZQCLDU-ONEGZZNKSA-N

> <FORMULA>
C21H27NO5

> <MOLECULAR_WEIGHT>
373.4428

> <EXACT_MASS>
373.188922979

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.7772966031627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)propanoic acid

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
3.2305529263333335

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504645728681005

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.749425863331133

> <JCHEM_PKA_STRONGEST_BASIC>
-0.34130845913915275

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
102.4538

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-(2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopentyl}acetamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB019110

> <GENERIC_NAME>
N-Jasmonoyltyrosine

$$$$