Mrv0541 09061400502D          

 33 36  0  0  0  0            999 V2000
    6.2551    2.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    3.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.7015    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
    5.3107    1.6833    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
    5.4733    2.4921    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
    3.5748   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6854   -0.1075    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
    4.5289    1.4198    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
    4.2813   -0.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9136    0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    2.2249    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
    2.8526   -0.7695    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
    0.1153   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    0.6110    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
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  8  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22  6  1  0  0  0  0
 22 20  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  2  0  0  0  0
 26 15  2  0  0  0  0
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 28 19  1  0  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 11  1  0  0  0  0
 30 24  1  0  0  0  0
 31 15  1  0  0  0  0
 31 20  1  0  0  0  0
 32 16  1  0  0  0  0
 32 18  1  0  0  0  0
 33 17  1  0  0  0  0
 33 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3664

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CC(=O)OC1CC2(COC(C)=O)C(OC3C(O)C(OC(C)=O)C2(C)C32CO2)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3

> <INCHI_KEY>
BXFOFFBJRFZBQZ-UHFFFAOYSA-N

> <FORMULA>
C24H34O9

> <MOLECULAR_WEIGHT>
466.5214

> <EXACT_MASS>
466.220282686

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.11421894691131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-4'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
1.0194375570000007

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.072305054496205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64197376916336

> <JCHEM_POLAR_SURFACE_AREA>
120.89000000000001

> <JCHEM_REFRACTIVITY>
113.54319999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
T-2 toxin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3664

> <NAME>
T2 Toxin

> <CAS>
21259-20-1

> <SYNONYMS>
8-(3-Methylbutyryloxy)-diacetoxy-Scirpenol; 8-(3-Methylbutyryloxy)diacetoxyscirpenol; Epoxytrichothecene; Fusariotoxin T 2; Fusariotoxin T2; Insariotoxin; Mycotoxin T2; Neosolaniol 8-(3-methylbutanoate); T 2 Toxin; T-2 Mycotoxin; T-2 Toxin; T2 toxin; Toxin T 2

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

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