Mrv0541 09061400052D          

 22 25  0  0  0  0            999 V2000
    4.4116    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    1.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4010    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8526   -0.7695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -0.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21  5  1  0  0  0  0
 21 15  1  0  0  0  0
 22  7  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3674

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)C(O)C1=O

> <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

> <INCHI_KEY>
UKOTXHQERFPCBU-UHFFFAOYSA-N

> <FORMULA>
C15H20O7

> <MOLECULAR_WEIGHT>
312.3151

> <EXACT_MASS>
312.120902994

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
30.118441269174298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
119.75000000000001

> <JCHEM_REFRACTIVITY>
72.8281

> <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

> <T3DB_ID>
T3D3674

> <NAME>
Nivalenol

> <CAS>
23282-20-4

> <SYNONYMS>
(3alpha,4beta,7alpha)-3,4,7,15-tetrahydroxy-12,13-epoxytrichothec-9-en-8-one; 12,13-Epoxy-3,4,7,15-tetrahydroxytrichothec-9-en-8-one; 3-alpha,4-beta,7-alpha,15-Tetrahydroxy-12,13-epoxytrichothec-9-en-8-one; 3-alpha,4-beta,7-alpha,15-Tetrahydroxyscirp-9-en-8-one; Trichothec-9-en-8-one, 12,13-epoxy-3alpha,4beta,7alpha,15-tetrahydroxy- (8CI)

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Mycotoxin; Metabolite; Lachrymator; Fungal Toxin; Natural Compound

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