2-hydroxy-cafestol
  Mrv2104 06072104272D          

 24 28  0  0  1  0            999 V2000
    8.1623   -8.2932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1623   -9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8768   -9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5912   -9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5912   -8.2932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8768   -7.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478   -7.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333   -8.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333   -9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478   -9.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763  -10.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4557  -10.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1201   -9.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188   -7.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5912   -6.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3056   -7.0558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8768   -7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623   -7.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3056   -7.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3057   -8.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0201   -7.4682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7345   -7.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1696   -6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7274   -6.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 15 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 15  1  0  0  0  0
  1 18  1  6  0  0  0
 16 19  1  6  0  0  0
  5 19  1  6  0  0  0
  5 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000914

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]12CC(O)C3=C(C=CO3)C1CC[C@@]13C[C@H](CCC21)[C@@](O)(CO)C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-18-9-15(22)17-13(5-7-24-17)14(18)4-6-19-8-12(2-3-16(18)19)20(23,10-19)11-21/h5,7,12,14-16,21-23H,2-4,6,8-11H2,1H3/t12?,14?,15?,16?,18-,19+,20+/m1/s1

> <INCHI_KEY>
XKTUWCSUXHKDDV-BMCYQSCNSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <ALOGPS_LOGP>
1.87

> <ALOGPS_LOGS>
-3.66

> <ALOGPS_SOLUBILITY>
7.28e-02 g/l

$$$$