Mrv0541 02231219552D          

 24 27  0  0  1  0            999 V2000
   25.4722  -11.0285    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.7604  -11.4428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4759  -10.2035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6144  -11.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8548  -10.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0442  -11.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.3043  -11.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7533  -12.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7640   -9.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2971  -10.2035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0478  -10.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.3282  -11.4392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2475  -11.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0131  -11.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0061   -9.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3282   -9.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6084  -11.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8917  -12.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0370  -12.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6084  -10.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8958  -11.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8958   -9.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4687   -9.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0422   -9.3379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  1  1  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 17 20  1  0  0  0  0
  3 23  1  1  0  0  0
 11 24  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0004304

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12O[C@]3([H])C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@@](C)([C@H](O)[C@H]1O)[C@@]21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15-/m1/s1

> <INCHI_KEY>
UKOTXHQERFPCBU-YQPARWETSA-N

> <FORMULA>
C15H20O7

> <MOLECULAR_WEIGHT>
312.3151

> <EXACT_MASS>
312.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.13974975121178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'R,3'S,7'R,9'R,10'R,11'S)-3',10',11'-trihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-1.8876930373333338

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.123225225237078

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.232938883651498

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8436561041865334

> <JCHEM_POLAR_SURFACE_AREA>
119.75

> <JCHEM_REFRACTIVITY>
72.82809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nivalenol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004304

> <GENERIC_NAME>
Nivalenol

$$$$