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ZBA : Summary
Code
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ZBA
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One-letter code
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X
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Molecule name
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12,13-Epoxytrichothec-9-ene-3,4,8,15-tetrol-4,15-diacetate-8-isovalerate
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Systematic names
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Formula
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C24 H32 O9
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Formal charge
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0
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Molecular weight
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464.505 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(OC4C(=CC3OC2C1(OC1)C(C(OC(=O)C)C2O)(C)C3(COC(=O)C)C4)C)CC(=C)\C |
SMILES
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CACTVS |
3.370 |
CC(=C)CC(=O)O[CH]1C[C]2(COC(C)=O)[CH](O[CH]3[CH](O)[CH](OC(C)=O)[C]2(C)[C]34CO4)C=C1C |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC1=CC2C(CC1OC(=O)CC(=C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C |
Canonical SMILES
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CACTVS |
3.370 |
CC(=C)CC(=O)O[C@H]1C[C@@]2(COC(C)=O)[C@H](O[C@@H]3[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]34CO4)C=C1C |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(=C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C |
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IUPAC InChI | InChI=1S/C24H32O9/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/h8,16-17,19-21,28H,1,7,9-11H2,2-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1 |
IUPAC InChI key | JESYGVLQSIZOBZ-QYWOHJEZSA-N |
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wwPDB Information |
Atom count
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65 (33 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
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No
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Standard parent
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Not Assigned
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Defined at
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2007-11-26
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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