Mrv0541 02241212312D          

 25 28  0  0  0  0            999 V2000
    4.3097   -1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007   -1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    0.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    0.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    0.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3576   -1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8104   -3.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057    0.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127    0.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3707

> <DATABASE_NAME>
t3db

> <SMILES>
CC(=O)OC1C(O)C2OC3C=C(C)C(=O)C(O)C3(CO)C1(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3

> <INCHI_KEY>
XGCUCFKWVIWWNW-UHFFFAOYSA-N

> <FORMULA>
C17H22O8

> <MOLECULAR_WEIGHT>
354.3518

> <EXACT_MASS>
354.13146768

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.1596744193798

> <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-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl acetate

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-1.4465676269999999

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21288169934757

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.49193641154324

> <JCHEM_PKA_STRONGEST_BASIC>
-2.843674494254265

> <JCHEM_POLAR_SURFACE_AREA>
125.82000000000001

> <JCHEM_REFRACTIVITY>
81.9796

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fusarenon-X

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3707

> <NAME>
Fusarenon-X

> <CAS>
23255-69-8

> <SYNONYMS>
3alpha,7alpha,15-Trihydroxy-4beta-acetoxy-12,13-epoxytrichothec-9-en-8-one; Fusarenon; Fusarenone X; FusX; Trichothec-9-en-8-one, 12,13-epoxy-3.alpha.,4.beta.,7.beta.,15-tetrahydroxy-, 4-acetate

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

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