Mrv0541 02241212312D          

 24 27  0  0  0  0            999 V2000
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    1.6455   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928   -2.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0605   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3982   -0.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    0.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9001   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7034    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8427    0.2385    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
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 19  1  0  0  0  0
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 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3718

> <DATABASE_NAME>
t3db

> <SMILES>
CC=CC(=O)OC1CC2OC3C=C(C)C(=O)CC3(C)C1(C)C21CO1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-5-6-16(21)24-14-8-15-19(10-22-19)18(14,4)17(3)9-12(20)11(2)7-13(17)23-15/h5-7,13-15H,8-10H2,1-4H3

> <INCHI_KEY>
LJWZOKOFCBPNAG-UHFFFAOYSA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.3909

> <EXACT_MASS>
332.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91969413308411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1',2',5'-trimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl but-2-enoate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.6159180063333327

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.61211298449335

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9143193316617473

> <JCHEM_POLAR_SURFACE_AREA>
65.13000000000001

> <JCHEM_REFRACTIVITY>
88.0908

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1',2',5'-trimethyl-4'-oxo-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-en-11'-yl but-2-enoate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3718

> <NAME>
Trichothecin

> <CAS>
6379-69-7

> <SYNONYMS>
12,13-Epoxy-4-((1-oxo-2-butenyl)oxy)trichothec-9-en-8-one; 12,13-Epoxy-4-hydroxytrichothec-9-en-8-one crotonate; Trichothec-9-en-8-one, 12,13-epoxy-4-hydroxy-, crotonate; Trichothec-9-en-8-one, 12,13-epoxy-4-hydroxy-, crotonate (8CI); Trichothecine

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

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