Mrv0541 09061400502D          

 21 24  0  0  0  0            999 V2000
    4.0536    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -0.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0430    0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945   -1.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7784    0.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -0.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967   -1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8217    0.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20  6  1  0  0  0  0
 20 15  1  0  0  0  0
 21  9  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3668

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3

> <INCHI_KEY>
LINOMUASTDIRTM-UHFFFAOYSA-N

> <FORMULA>
C15H20O6

> <MOLECULAR_WEIGHT>
296.3157

> <EXACT_MASS>
296.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.302319499105568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.9686968903333336

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.057467154231482

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.679137950165813

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8416551078886947

> <JCHEM_POLAR_SURFACE_AREA>
99.52000000000001

> <JCHEM_REFRACTIVITY>
71.6206

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3',10'-dihydroxy-2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3668

> <NAME>
Deoxynivalenol

> <CAS>
51481-10-8

> <SYNONYMS>
Rd toxin; Vomitoxin

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

$$$$