Mrv0541 09061400502D          

 21 24  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
    2.8344    0.0037    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
    3.5844    0.3475    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
    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
    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
    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
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  9  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  1  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>
T3D3714

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC2OC3C(O)C(O)C(C)(C33CO3)C2(CO)CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O6/c1-7-3-9-14(5-16,4-8(7)17)13(2)11(19)10(18)12(21-9)15(13)6-20-15/h3,8-12,16-19H,4-6H2,1-2H3

> <INCHI_KEY>
ZAXZBJSXSOISTF-UHFFFAOYSA-N

> <FORMULA>
C15H22O6

> <MOLECULAR_WEIGHT>
298.3316

> <EXACT_MASS>
298.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.83314767583139

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-4',10',11'-triol

> <ALOGPS_LOGP>
-1.14

> <JCHEM_LOGP>
-1.736062282333334

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.18423830537693

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.961030883549615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8036082485460163

> <JCHEM_POLAR_SURFACE_AREA>
102.68

> <JCHEM_REFRACTIVITY>
72.3122

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-(hydroxymethyl)-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-4',10',11'-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3714

> <NAME>
Toxin T2 tetrol

> <CAS>
34114-99-3

> <SYNONYMS>
12,13-Epoxy-trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol; T 2 Toxin tetraol; T-2 Tetraol; T-2 Tetraol toxin; T-2 Tetrol; T2 tetrol; Toxin T 2 tetraol; Toxin T 4; Toxin t2 tetrol

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

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