Mrv2104 10062208552D          

 26 26  0  0  1  0            999 V2000
    4.9762    1.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176    0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321   -0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011    1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6741   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8176   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002495

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(O)(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3

> <INCHI_KEY>
LDXMPKMQIKGJFN-UHFFFAOYSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <ALOGPS_LOGP>
2.24

> <ALOGPS_LOGS>
-3.45

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

$$$$