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B2S : Summary
Code 
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B2S
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One-letter code
|
X
|
Molecule name
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(3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one
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Systematic names
|
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Formula
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C15 H20 O6
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Formal charge
|
0
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Molecular weight
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296.316 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
|
ACDLabs |
10.04 |
O=C4C(=CC3OC2C1(OC1)C(CC2O)(C3(CO)C4O)C)C |
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SMILES
|
CACTVS |
3.341 |
CC1=C[CH]2O[CH]3[CH](O)C[C](C)([C]34CO4)[C]2(CO)[CH](O)C1=O |
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SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO |
|
Canonical SMILES
|
CACTVS |
3.341 |
CC1=C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC1=C[C@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO |
|
IUPAC InChI | 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/t8-,9+,11-,12-,13-,14-,15+/m1/s1 |
IUPAC InChI key | LINOMUASTDIRTM-BGQOOYBISA-N |
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wwPDB Information |
Atom count
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41 (21 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
|
No
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Standard parent
|
Not Assigned
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Defined at
|
2007-11-26
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Last modified at
|
2011-06-04
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Status
|
Released
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Obsoleted
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Not Assigned
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Protein Data Bank 
